N-[3-[7-[3-(carbamoylamino)anilino]-1-[2-[2-[7-[3-(hydroxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C58H48F6N14O6 — CID 142997534

IUPACN-[3-[7-[3-(carbamoylamino)anilino]-1-[2-[2-[7-[3-(hydroxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cccc(NC(N)=O)c3)nc2N(CCc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2N2Cc3cnc(Nc4cccc(CO)c4)nc3N(C)C2=O)C1=O
InChIInChI=1S/C58H48F6N14O6/c1-32-15-17-44(68-50(80)35-8-4-10-39(22-35)57(59,60)61)25-46(32)77-30-38-28-67-54(72-43-14-6-13-42(24-43)70-52(65)82)74-49(38)76(56(77)84)20-19-34-16-18-45(69-51(81)36-9-5-11-40(23-36)58(62,63)64)26-47(34)78-29-37-27-66-53(73-48(37)75(2)55(78)83)71-41-12-3-7-33(21-41)31-79/h3-18,21-28,79H,19-20,29-31H2,1-2H3,(H,68,80)(H,69,81)(H3,65,70,82)(H,66,71,73)(H,67,72,74)
InChIKeyYZZIWEOIYOEMKP-UHFFFAOYSA-N
MW1151.10 g/mol
LogP11.35
Rot. Bonds15

About N-[3-[7-[3-(carbamoylamino)anilino]-1-[2-[2-[7-[3-(hydroxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[7-[3-(carbamoylamino)anilino]-1-[2-[2-[7-[3-(hydroxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 142997534) has the molecular formula C58H48F6N14O6 and a molecular weight of 1151.10 g/mol. Its IUPAC name is N-[3-[7-[3-(carbamoylamino)anilino]-1-[2-[2-[7-[3-(hydroxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-[3-(carbamoylamino)anilino]-1-[2-[2-[7-[3-(hydroxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID142997534
Molecular FormulaC58H48F6N14O6
Molecular Weight1151.10 g/mol
Exact Mass1150.38
IUPAC NameN-[3-[7-[3-(carbamoylamino)anilino]-1-[2-[2-[7-[3-(hydroxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cccc(NC(N)=O)c3)nc2N(CCc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2N2Cc3cnc(Nc4cccc(CO)c4)nc3N(C)C2=O)C1=O
InChIInChI=1S/C58H48F6N14O6/c1-32-15-17-44(68-50(80)35-8-4-10-39(22-35)57(59,60)61)25-46(32)77-30-38-28-67-54(72-43-14-6-13-42(24-43)70-52(65)82)74-49(38)76(56(77)84)20-19-34-16-18-45(69-51(81)36-9-5-11-40(23-36)58(62,63)64)26-47(34)78-29-37-27-66-53(73-48(37)75(2)55(78)83)71-41-12-3-7-33(21-41)31-79/h3-18,21-28,79H,19-20,29-31H2,1-2H3,(H,68,80)(H,69,81)(H3,65,70,82)(H,66,71,73)(H,67,72,74)
InChIKeyYZZIWEOIYOEMKP-UHFFFAOYSA-N
XLogP11.35
TPSA256.27 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001151.10
LogP ≤ 511.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze N-[3-[7-[3-(carbamoylamino)anilino]-1-[2-[2-[7-[3-(hydroxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[3-(carbamoylamino)anilino]-1-[2-[2-[7-[3-(hydroxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[7-[3-(carbamoylamino)anilino]-1-[2-[2-[7-[3-(hydroxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 142997534) is N-[3-[7-[3-(carbamoylamino)anilino]-1-[2-[2-[7-[3-(hydroxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[7-[3-(carbamoylamino)anilino]-1-[2-[2-[7-[3-(hydroxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[7-[3-(carbamoylamino)anilino]-1-[2-[2-[7-[3-(hydroxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cccc(NC(N)=O)c3)nc2N(CCc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2N2Cc3cnc(Nc4cccc(CO)c4)nc3N(C)C2=O)C1=O.
What is the InChIKey of N-[3-[7-[3-(carbamoylamino)anilino]-1-[2-[2-[7-[3-(hydroxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YZZIWEOIYOEMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48F6N14O6/c1-32-15-17-44(68-50(80)35-8-4-10-39(22-35)57(59,60)61)25-46(32)77-30-38-28-67-54(72-43-14-6-13-42(24-43)70-52(65)82)74-49(38)76(56(77)84)20-19-34-16-18-45(69-51(81)36-9-5-11-40(23-36)58(62,63)64)26-47(34)78-29-37-27-66-53(73-48(37)75(2)55(78)83)71-41-12-3-7-33(21-41)31-79/h3-18,21-28,79H,19-20,29-31H2,1-2H3,(H,68,80)(H,69,81)(H3,65,70,82)(H,66,71,73)(H,67,72,74).
What are the key properties of N-[3-[7-[3-(carbamoylamino)anilino]-1-[2-[2-[7-[3-(hydroxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[7-[3-(carbamoylamino)anilino]-1-[2-[2-[7-[3-(hydroxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1151.10 g/mol, XLogP of 11.35, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[3-(carbamoylamino)anilino]-1-[2-[2-[7-[3-(hydroxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 142997534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).