1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide

C32H32F2N6O3 — CID 53495531

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCOCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1
InChIInChI=1S/C32H32F2N6O3/c1-43-14-13-39-11-8-25(9-12-39)38-26-17-24-15-22(5-7-30(24)37-18-26)3-2-10-36-31(41)27-19-35-21-40(32(27)42)20-23-4-6-28(33)29(34)16-23/h4-7,15-19,21,25,38H,8-14,20H2,1H3,(H,36,41)
InChIKeyKHEIVHONAZBUSX-UHFFFAOYSA-N
MW586.64 g/mol
LogP3.42
Rot. Bonds9

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 53495531) has the molecular formula C32H32F2N6O3 and a molecular weight of 586.64 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
PubChem CID53495531
Molecular FormulaC32H32F2N6O3
Molecular Weight586.64 g/mol
Exact Mass586.25
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCOCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1
InChIInChI=1S/C32H32F2N6O3/c1-43-14-13-39-11-8-25(9-12-39)38-26-17-24-15-22(5-7-30(24)37-18-26)3-2-10-36-31(41)27-19-35-21-40(32(27)42)20-23-4-6-28(33)29(34)16-23/h4-7,15-19,21,25,38H,8-14,20H2,1H3,(H,36,41)
InChIKeyKHEIVHONAZBUSX-UHFFFAOYSA-N
XLogP3.42
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 53495531) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is COCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is KHEIVHONAZBUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O3/c1-43-14-13-39-11-8-25(9-12-39)38-26-17-24-15-22(5-7-30(24)37-18-26)3-2-10-36-31(41)27-19-35-21-40(32(27)42)20-23-4-6-28(33)29(34)16-23/h4-7,15-19,21,25,38H,8-14,20H2,1H3,(H,36,41).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 586.64 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 53495531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).