1-cyclopentyl-3-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]urea;4,4,4-trifluoro-3-methyl-N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]butanamide

C64H81F3N14O4 — CID 87369046

IUPAC1-cyclopentyl-3-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]urea;4,4,4-trifluoro-3-methyl-N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]butanamide
SMILESCc1ccc(NC(=O)CC(C)C(F)(F)F)cc1N1CCc2nc(Nc3ccc(OCCN4CCN(C)CC4)cc3)ncc2C1.Cc1ccc(NC(=O)NC2CCCC2)cc1N1CCc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C1
InChIInChI=1S/C32H40F3N7O2.C32H41N7O2/c1-22-4-5-26(37-30(43)18-23(2)32(33,34)35)19-29(22)42-11-10-28-24(21-42)20-36-31(39-28)38-25-6-8-27(9-7-25)44-17-16-41-14-12-40(3)13-15-41;1-23-8-9-27(36-32(40)35-25-6-2-3-7-25)20-30(23)39-17-14-29-24(22-39)21-33-31(37-29)34-26-10-12-28(13-11-26)41-19-18-38-15-4-5-16-38/h4-9,19-20,23H,10-18,21H2,1-3H3,(H,37,43)(H,36,38,39);8-13,20-21,25H,2-7,14-19,22H2,1H3,(H,33,34,37)(H2,35,36,40)
InChIKeyRGCRXBFMGMVHTP-UHFFFAOYSA-N
MW1167.44 g/mol
LogP10.87
Rot. Bonds19

About 1-cyclopentyl-3-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]urea;4,4,4-trifluoro-3-methyl-N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]butanamide

1-cyclopentyl-3-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]urea;4,4,4-trifluoro-3-methyl-N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]butanamide (PubChem CID 87369046) has the molecular formula C64H81F3N14O4 and a molecular weight of 1167.44 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]urea;4,4,4-trifluoro-3-methyl-N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]butanamide.

Molecular Properties

Compound Name1-cyclopentyl-3-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]urea;4,4,4-trifluoro-3-methyl-N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]butanamide
PubChem CID87369046
Molecular FormulaC64H81F3N14O4
Molecular Weight1167.44 g/mol
Exact Mass1166.65
IUPAC Name1-cyclopentyl-3-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]urea;4,4,4-trifluoro-3-methyl-N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]butanamide
SMILESCc1ccc(NC(=O)CC(C)C(F)(F)F)cc1N1CCc2nc(Nc3ccc(OCCN4CCN(C)CC4)cc3)ncc2C1.Cc1ccc(NC(=O)NC2CCCC2)cc1N1CCc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C1
InChIInChI=1S/C32H40F3N7O2.C32H41N7O2/c1-22-4-5-26(37-30(43)18-23(2)32(33,34)35)19-29(22)42-11-10-28-24(21-42)20-36-31(39-28)38-25-6-8-27(9-7-25)44-17-16-41-14-12-40(3)13-15-41;1-23-8-9-27(36-32(40)35-25-6-2-3-7-25)20-30(23)39-17-14-29-24(22-39)21-33-31(37-29)34-26-10-12-28(13-11-26)41-19-18-38-15-4-5-16-38/h4-9,19-20,23H,10-18,21H2,1-3H3,(H,37,43)(H,36,38,39);8-13,20-21,25H,2-7,14-19,22H2,1H3,(H,33,34,37)(H2,35,36,40)
InChIKeyRGCRXBFMGMVHTP-UHFFFAOYSA-N
XLogP10.87
TPSA180.51 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.44
LogP ≤ 510.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 1-cyclopentyl-3-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]urea;4,4,4-trifluoro-3-methyl-N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]urea;4,4,4-trifluoro-3-methyl-N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]butanamide?
The IUPAC name of 1-cyclopentyl-3-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]urea;4,4,4-trifluoro-3-methyl-N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]butanamide (CID 87369046) is 1-cyclopentyl-3-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]urea;4,4,4-trifluoro-3-methyl-N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]butanamide.
What is the SMILES notation for 1-cyclopentyl-3-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]urea;4,4,4-trifluoro-3-methyl-N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]butanamide?
The canonical SMILES for 1-cyclopentyl-3-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]urea;4,4,4-trifluoro-3-methyl-N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]butanamide is Cc1ccc(NC(=O)CC(C)C(F)(F)F)cc1N1CCc2nc(Nc3ccc(OCCN4CCN(C)CC4)cc3)ncc2C1.Cc1ccc(NC(=O)NC2CCCC2)cc1N1CCc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C1.
What is the InChIKey of 1-cyclopentyl-3-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]urea;4,4,4-trifluoro-3-methyl-N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]butanamide?
The InChIKey is RGCRXBFMGMVHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N7O2.C32H41N7O2/c1-22-4-5-26(37-30(43)18-23(2)32(33,34)35)19-29(22)42-11-10-28-24(21-42)20-36-31(39-28)38-25-6-8-27(9-7-25)44-17-16-41-14-12-40(3)13-15-41;1-23-8-9-27(36-32(40)35-25-6-2-3-7-25)20-30(23)39-17-14-29-24(22-39)21-33-31(37-29)34-26-10-12-28(13-11-26)41-19-18-38-15-4-5-16-38/h4-9,19-20,23H,10-18,21H2,1-3H3,(H,37,43)(H,36,38,39);8-13,20-21,25H,2-7,14-19,22H2,1H3,(H,33,34,37)(H2,35,36,40).
What are the key properties of 1-cyclopentyl-3-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]urea;4,4,4-trifluoro-3-methyl-N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]butanamide?
1-cyclopentyl-3-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]urea;4,4,4-trifluoro-3-methyl-N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]butanamide has a molecular weight of 1167.44 g/mol, XLogP of 10.87, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]urea;4,4,4-trifluoro-3-methyl-N-[4-methyl-3-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]butanamide is sourced from PubChem (CID 87369046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).