4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazin-1-yl)-2,6-difluorophenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide

C43H48F2N10O4 — CID 67386213

IUPAC4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazin-1-yl)-2,6-difluorophenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCCN1CCN(c2cc(F)c(NC(=O)N3CCc4c(-c5cnc(N(Cc6ccc(OC)cc6)Cc6ccc(OC)cc6)nc5)nc(N5CCOCC5)nc43)c(F)c2)CC1
InChIInChI=1S/C43H48F2N10O4/c1-4-51-15-17-52(18-16-51)32-23-36(44)39(37(45)24-32)49-43(56)55-14-13-35-38(48-42(50-40(35)55)53-19-21-59-22-20-53)31-25-46-41(47-26-31)54(27-29-5-9-33(57-2)10-6-29)28-30-7-11-34(58-3)12-8-30/h5-12,23-26H,4,13-22,27-28H2,1-3H3,(H,49,56)
InChIKeyRDKIGRDNGWMUGV-UHFFFAOYSA-N
MW806.92 g/mol
LogP6.01
Rot. Bonds12

About 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazin-1-yl)-2,6-difluorophenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide

4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazin-1-yl)-2,6-difluorophenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 67386213) has the molecular formula C43H48F2N10O4 and a molecular weight of 806.92 g/mol. Its IUPAC name is 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazin-1-yl)-2,6-difluorophenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazin-1-yl)-2,6-difluorophenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID67386213
Molecular FormulaC43H48F2N10O4
Molecular Weight806.92 g/mol
Exact Mass806.38
IUPAC Name4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazin-1-yl)-2,6-difluorophenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCCN1CCN(c2cc(F)c(NC(=O)N3CCc4c(-c5cnc(N(Cc6ccc(OC)cc6)Cc6ccc(OC)cc6)nc5)nc(N5CCOCC5)nc43)c(F)c2)CC1
InChIInChI=1S/C43H48F2N10O4/c1-4-51-15-17-52(18-16-51)32-23-36(44)39(37(45)24-32)49-43(56)55-14-13-35-38(48-42(50-40(35)55)53-19-21-59-22-20-53)31-25-46-41(47-26-31)54(27-29-5-9-33(57-2)10-6-29)28-30-7-11-34(58-3)12-8-30/h5-12,23-26H,4,13-22,27-28H2,1-3H3,(H,49,56)
InChIKeyRDKIGRDNGWMUGV-UHFFFAOYSA-N
XLogP6.01
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.92
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazin-1-yl)-2,6-difluorophenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazin-1-yl)-2,6-difluorophenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazin-1-yl)-2,6-difluorophenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 67386213) is 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazin-1-yl)-2,6-difluorophenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazin-1-yl)-2,6-difluorophenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazin-1-yl)-2,6-difluorophenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide is CCN1CCN(c2cc(F)c(NC(=O)N3CCc4c(-c5cnc(N(Cc6ccc(OC)cc6)Cc6ccc(OC)cc6)nc5)nc(N5CCOCC5)nc43)c(F)c2)CC1.
What is the InChIKey of 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazin-1-yl)-2,6-difluorophenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is RDKIGRDNGWMUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F2N10O4/c1-4-51-15-17-52(18-16-51)32-23-36(44)39(37(45)24-32)49-43(56)55-14-13-35-38(48-42(50-40(35)55)53-19-21-59-22-20-53)31-25-46-41(47-26-31)54(27-29-5-9-33(57-2)10-6-29)28-30-7-11-34(58-3)12-8-30/h5-12,23-26H,4,13-22,27-28H2,1-3H3,(H,49,56).
What are the key properties of 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazin-1-yl)-2,6-difluorophenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide?
4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazin-1-yl)-2,6-difluorophenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 806.92 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-[4-(4-ethylpiperazin-1-yl)-2,6-difluorophenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67386213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).