1-[4-[2-[2-[1-(2,4-dimethoxyphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]ethoxy]-2-methoxyphenyl]-3-[2-[2-[4-[3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-3-methoxyphenoxy]ethyl]phenyl]-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C101H103F6N19O11 — CID 155055146

IUPAC1-[4-[2-[2-[1-(2,4-dimethoxyphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]ethoxy]-2-methoxyphenyl]-3-[2-[2-[4-[3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-3-methoxyphenoxy]ethyl]phenyl]-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3CCOc3ccc(N4C(=O)N(c5ccccc5CCOc5ccc(N6C(=O)N(c7c(C)cccc7C)Cc7cnc(Nc8cc(N9CCOCC9)cc(C(F)(F)F)c8)nc76)c(OC)c5)Cc5cnc(Nc6cc(N7CCN(C)CC7)cc(C(F)(F)F)c6)nc54)c(OC)c3)Cc3cnc(Nc4ccc(CCCN5CCOCC5)cc4)nc32)c(OC)c1
InChIInChI=1S/C101H103F6N19O11/c1-63-14-11-15-64(2)89(63)122-61-70-58-110-96(113-76-49-73(101(105,106)107)51-78(53-76)120-40-46-135-47-41-120)116-92(70)125(98(122)128)85-30-27-80(55-88(85)133-8)136-42-31-67-18-9-10-20-82(67)121-60-69-57-109-95(112-75-48-72(100(102,103)104)50-77(52-75)119-36-34-117(4)35-37-119)115-91(69)124(97(121)127)84-29-26-81(56-87(84)132-7)137-43-32-68-19-12-16-65(3)90(68)123-62-71-59-108-94(111-74-23-21-66(22-24-74)17-13-33-118-38-44-134-45-39-118)114-93(71)126(99(123)129)83-28-25-79(130-5)54-86(83)131-6/h9-12,14-16,18-30,48-59H,13,17,31-47,60-62H2,1-8H3,(H,108,111,114)(H,109,112,115)(H,110,113,116)
InChIKeyALGLGCUJGADXRP-UHFFFAOYSA-N
MW1873.04 g/mol
LogP19.22
Rot. Bonds30

About 1-[4-[2-[2-[1-(2,4-dimethoxyphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]ethoxy]-2-methoxyphenyl]-3-[2-[2-[4-[3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-3-methoxyphenoxy]ethyl]phenyl]-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

1-[4-[2-[2-[1-(2,4-dimethoxyphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]ethoxy]-2-methoxyphenyl]-3-[2-[2-[4-[3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-3-methoxyphenoxy]ethyl]phenyl]-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 155055146) has the molecular formula C101H103F6N19O11 and a molecular weight of 1873.04 g/mol. Its IUPAC name is 1-[4-[2-[2-[1-(2,4-dimethoxyphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]ethoxy]-2-methoxyphenyl]-3-[2-[2-[4-[3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-3-methoxyphenoxy]ethyl]phenyl]-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[4-[2-[2-[1-(2,4-dimethoxyphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]ethoxy]-2-methoxyphenyl]-3-[2-[2-[4-[3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-3-methoxyphenoxy]ethyl]phenyl]-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID155055146
Molecular FormulaC101H103F6N19O11
Molecular Weight1873.04 g/mol
Exact Mass1871.80
IUPAC Name1-[4-[2-[2-[1-(2,4-dimethoxyphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]ethoxy]-2-methoxyphenyl]-3-[2-[2-[4-[3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-3-methoxyphenoxy]ethyl]phenyl]-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3CCOc3ccc(N4C(=O)N(c5ccccc5CCOc5ccc(N6C(=O)N(c7c(C)cccc7C)Cc7cnc(Nc8cc(N9CCOCC9)cc(C(F)(F)F)c8)nc76)c(OC)c5)Cc5cnc(Nc6cc(N7CCN(C)CC7)cc(C(F)(F)F)c6)nc54)c(OC)c3)Cc3cnc(Nc4ccc(CCCN5CCOCC5)cc4)nc32)c(OC)c1
InChIInChI=1S/C101H103F6N19O11/c1-63-14-11-15-64(2)89(63)122-61-70-58-110-96(113-76-49-73(101(105,106)107)51-78(53-76)120-40-46-135-47-41-120)116-92(70)125(98(122)128)85-30-27-80(55-88(85)133-8)136-42-31-67-18-9-10-20-82(67)121-60-69-57-109-95(112-75-48-72(100(102,103)104)50-77(52-75)119-36-34-117(4)35-37-119)115-91(69)124(97(121)127)84-29-26-81(56-87(84)132-7)137-43-32-68-19-12-16-65(3)90(68)123-62-71-59-108-94(111-74-23-21-66(22-24-74)17-13-33-118-38-44-134-45-39-118)114-93(71)126(99(123)129)83-28-25-79(130-5)54-86(83)131-6/h9-12,14-16,18-30,48-59H,13,17,31-47,60-62H2,1-8H3,(H,108,111,114)(H,109,112,115)(H,110,113,116)
InChIKeyALGLGCUJGADXRP-UHFFFAOYSA-N
XLogP19.22
TPSA270.88 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001873.04
LogP ≤ 519.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze 1-[4-[2-[2-[1-(2,4-dimethoxyphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]ethoxy]-2-methoxyphenyl]-3-[2-[2-[4-[3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-3-methoxyphenoxy]ethyl]phenyl]-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[1-(2,4-dimethoxyphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]ethoxy]-2-methoxyphenyl]-3-[2-[2-[4-[3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-3-methoxyphenoxy]ethyl]phenyl]-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-[4-[2-[2-[1-(2,4-dimethoxyphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]ethoxy]-2-methoxyphenyl]-3-[2-[2-[4-[3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-3-methoxyphenoxy]ethyl]phenyl]-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 155055146) is 1-[4-[2-[2-[1-(2,4-dimethoxyphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]ethoxy]-2-methoxyphenyl]-3-[2-[2-[4-[3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-3-methoxyphenoxy]ethyl]phenyl]-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-[4-[2-[2-[1-(2,4-dimethoxyphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]ethoxy]-2-methoxyphenyl]-3-[2-[2-[4-[3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-3-methoxyphenoxy]ethyl]phenyl]-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-[4-[2-[2-[1-(2,4-dimethoxyphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]ethoxy]-2-methoxyphenyl]-3-[2-[2-[4-[3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-3-methoxyphenoxy]ethyl]phenyl]-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3CCOc3ccc(N4C(=O)N(c5ccccc5CCOc5ccc(N6C(=O)N(c7c(C)cccc7C)Cc7cnc(Nc8cc(N9CCOCC9)cc(C(F)(F)F)c8)nc76)c(OC)c5)Cc5cnc(Nc6cc(N7CCN(C)CC7)cc(C(F)(F)F)c6)nc54)c(OC)c3)Cc3cnc(Nc4ccc(CCCN5CCOCC5)cc4)nc32)c(OC)c1.
What is the InChIKey of 1-[4-[2-[2-[1-(2,4-dimethoxyphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]ethoxy]-2-methoxyphenyl]-3-[2-[2-[4-[3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-3-methoxyphenoxy]ethyl]phenyl]-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is ALGLGCUJGADXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H103F6N19O11/c1-63-14-11-15-64(2)89(63)122-61-70-58-110-96(113-76-49-73(101(105,106)107)51-78(53-76)120-40-46-135-47-41-120)116-92(70)125(98(122)128)85-30-27-80(55-88(85)133-8)136-42-31-67-18-9-10-20-82(67)121-60-69-57-109-95(112-75-48-72(100(102,103)104)50-77(52-75)119-36-34-117(4)35-37-119)115-91(69)124(97(121)127)84-29-26-81(56-87(84)132-7)137-43-32-68-19-12-16-65(3)90(68)123-62-71-59-108-94(111-74-23-21-66(22-24-74)17-13-33-118-38-44-134-45-39-118)114-93(71)126(99(123)129)83-28-25-79(130-5)54-86(83)131-6/h9-12,14-16,18-30,48-59H,13,17,31-47,60-62H2,1-8H3,(H,108,111,114)(H,109,112,115)(H,110,113,116).
What are the key properties of 1-[4-[2-[2-[1-(2,4-dimethoxyphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]ethoxy]-2-methoxyphenyl]-3-[2-[2-[4-[3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-3-methoxyphenoxy]ethyl]phenyl]-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-[4-[2-[2-[1-(2,4-dimethoxyphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]ethoxy]-2-methoxyphenyl]-3-[2-[2-[4-[3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-3-methoxyphenoxy]ethyl]phenyl]-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1873.04 g/mol, XLogP of 19.22, 30 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[1-(2,4-dimethoxyphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]ethoxy]-2-methoxyphenyl]-3-[2-[2-[4-[3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-3-methoxyphenoxy]ethyl]phenyl]-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 155055146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).