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N-[(3,4-difluorophenyl)methyl]-2-[[5-[1-methyl-4-(propylamino)-2H-quinazolin-6-yl]thiophen-2-yl]methylamino]pyridine-3-carboxamide

C30H30F2N6OS — CID 122546332

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(3,4-difluorophenyl)methyl]-2-[[5-[1-methyl-4-(propylamino)-2H-quinazolin-6-yl]thiophen-2-yl]methylamino]pyridine-3-carboxamide
SMILESCCCNC1=NCN(C)c2ccc(-c3ccc(CNc4ncccc4C(=O)NCc4ccc(F)c(F)c4)s3)cc21
InChIInChI=1S/C30H30F2N6OS/c1-3-12-33-29-23-15-20(7-10-26(23)38(2)18-37-29)27-11-8-21(40-27)17-35-28-22(5-4-13-34-28)30(39)36-16-19-6-9-24(31)25(32)14-19/h4-11,13-15H,3,12,16-18H2,1-2H3,(H,33,37)(H,34,35)(H,36,39)
InChIKeyGVOZLICCXNBYCM-UHFFFAOYSA-N
MW560.67 g/mol
LogP5.78
Rot. Bonds9

About N-[(3,4-difluorophenyl)methyl]-2-[[5-[1-methyl-4-(propylamino)-2H-quinazolin-6-yl]thiophen-2-yl]methylamino]pyridine-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-2-[[5-[1-methyl-4-(propylamino)-2H-quinazolin-6-yl]thiophen-2-yl]methylamino]pyridine-3-carboxamide (PubChem CID 122546332) has the molecular formula C30H30F2N6OS and a molecular weight of 560.67 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-[[5-[1-methyl-4-(propylamino)-2H-quinazolin-6-yl]thiophen-2-yl]methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-[[5-[1-methyl-4-(propylamino)-2H-quinazolin-6-yl]thiophen-2-yl]methylamino]pyridine-3-carboxamide
PubChem CID122546332
Molecular FormulaC30H30F2N6OS
Molecular Weight560.67 g/mol
Exact Mass560.22
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-[[5-[1-methyl-4-(propylamino)-2H-quinazolin-6-yl]thiophen-2-yl]methylamino]pyridine-3-carboxamide
SMILESCCCNC1=NCN(C)c2ccc(-c3ccc(CNc4ncccc4C(=O)NCc4ccc(F)c(F)c4)s3)cc21
InChIInChI=1S/C30H30F2N6OS/c1-3-12-33-29-23-15-20(7-10-26(23)38(2)18-37-29)27-11-8-21(40-27)17-35-28-22(5-4-13-34-28)30(39)36-16-19-6-9-24(31)25(32)14-19/h4-11,13-15H,3,12,16-18H2,1-2H3,(H,33,37)(H,34,35)(H,36,39)
InChIKeyGVOZLICCXNBYCM-UHFFFAOYSA-N
XLogP5.78
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[[5-[1-methyl-4-(propylamino)-2H-quinazolin-6-yl]thiophen-2-yl]methylamino]pyridine-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[[5-[1-methyl-4-(propylamino)-2H-quinazolin-6-yl]thiophen-2-yl]methylamino]pyridine-3-carboxamide (CID 122546332) is N-[(3,4-difluorophenyl)methyl]-2-[[5-[1-methyl-4-(propylamino)-2H-quinazolin-6-yl]thiophen-2-yl]methylamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-[[5-[1-methyl-4-(propylamino)-2H-quinazolin-6-yl]thiophen-2-yl]methylamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-[[5-[1-methyl-4-(propylamino)-2H-quinazolin-6-yl]thiophen-2-yl]methylamino]pyridine-3-carboxamide is CCCNC1=NCN(C)c2ccc(-c3ccc(CNc4ncccc4C(=O)NCc4ccc(F)c(F)c4)s3)cc21.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-[[5-[1-methyl-4-(propylamino)-2H-quinazolin-6-yl]thiophen-2-yl]methylamino]pyridine-3-carboxamide?
The InChIKey is GVOZLICCXNBYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6OS/c1-3-12-33-29-23-15-20(7-10-26(23)38(2)18-37-29)27-11-8-21(40-27)17-35-28-22(5-4-13-34-28)30(39)36-16-19-6-9-24(31)25(32)14-19/h4-11,13-15H,3,12,16-18H2,1-2H3,(H,33,37)(H,34,35)(H,36,39).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-[[5-[1-methyl-4-(propylamino)-2H-quinazolin-6-yl]thiophen-2-yl]methylamino]pyridine-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-2-[[5-[1-methyl-4-(propylamino)-2H-quinazolin-6-yl]thiophen-2-yl]methylamino]pyridine-3-carboxamide has a molecular weight of 560.67 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-[[5-[1-methyl-4-(propylamino)-2H-quinazolin-6-yl]thiophen-2-yl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 122546332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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