N-[(3,4-difluorophenyl)methyl]-2-[[5-(4-morpholin-4-ylquinazolin-6-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide

C30H26F2N6O2S — CID 67086255

IUPACN-[(3,4-difluorophenyl)methyl]-2-[[5-(4-morpholin-4-ylquinazolin-6-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cccnc1NCc1ccc(-c2ccc3ncnc(N4CCOCC4)c3c2)s1
InChIInChI=1S/C30H26F2N6O2S/c31-24-6-3-19(14-25(24)32)16-35-30(39)22-2-1-9-33-28(22)34-17-21-5-8-27(41-21)20-4-7-26-23(15-20)29(37-18-36-26)38-10-12-40-13-11-38/h1-9,14-15,18H,10-13,16-17H2,(H,33,34)(H,35,39)
InChIKeySGRIEOHUGXFTQP-UHFFFAOYSA-N
MW572.64 g/mol
LogP5.41
Rot. Bonds8

About N-[(3,4-difluorophenyl)methyl]-2-[[5-(4-morpholin-4-ylquinazolin-6-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-2-[[5-(4-morpholin-4-ylquinazolin-6-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide (PubChem CID 67086255) has the molecular formula C30H26F2N6O2S and a molecular weight of 572.64 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-[[5-(4-morpholin-4-ylquinazolin-6-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-[[5-(4-morpholin-4-ylquinazolin-6-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide
PubChem CID67086255
Molecular FormulaC30H26F2N6O2S
Molecular Weight572.64 g/mol
Exact Mass572.18
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-[[5-(4-morpholin-4-ylquinazolin-6-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cccnc1NCc1ccc(-c2ccc3ncnc(N4CCOCC4)c3c2)s1
InChIInChI=1S/C30H26F2N6O2S/c31-24-6-3-19(14-25(24)32)16-35-30(39)22-2-1-9-33-28(22)34-17-21-5-8-27(41-21)20-4-7-26-23(15-20)29(37-18-36-26)38-10-12-40-13-11-38/h1-9,14-15,18H,10-13,16-17H2,(H,33,34)(H,35,39)
InChIKeySGRIEOHUGXFTQP-UHFFFAOYSA-N
XLogP5.41
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclopropyl-6-[4-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 72725465
4-[[3-[(6-Morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 68078800
(S)-4-(piperidin-3-ylamino)-2-(quinolin-6-yl)thieno[3,2-c]pyridine-7-carboxamide
CID 52941333
4-amino-N-benzyl-2-(4-morpholin-4-ylphenyl)thieno[3,2-c]pyridine-7-carboxamide
CID 56925358
4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 168271285
US10030016, Example 7.25
CID 52932173
US10030016, Example 8.8.2
CID 52932233
US10030016, Example 8.12.1
CID 52932234
US10030016, Example 3.41
CID 52932297
US10030016, Example 7.18
CID 52932299
US10030016, Example 8.8.1
CID 52932301
US10030016, Example 8.8.3
CID 52932366

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[[5-(4-morpholin-4-ylquinazolin-6-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[[5-(4-morpholin-4-ylquinazolin-6-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide (CID 67086255) is N-[(3,4-difluorophenyl)methyl]-2-[[5-(4-morpholin-4-ylquinazolin-6-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-[[5-(4-morpholin-4-ylquinazolin-6-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-[[5-(4-morpholin-4-ylquinazolin-6-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide is O=C(NCc1ccc(F)c(F)c1)c1cccnc1NCc1ccc(-c2ccc3ncnc(N4CCOCC4)c3c2)s1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-[[5-(4-morpholin-4-ylquinazolin-6-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide?
The InChIKey is SGRIEOHUGXFTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O2S/c31-24-6-3-19(14-25(24)32)16-35-30(39)22-2-1-9-33-28(22)34-17-21-5-8-27(41-21)20-4-7-26-23(15-20)29(37-18-36-26)38-10-12-40-13-11-38/h1-9,14-15,18H,10-13,16-17H2,(H,33,34)(H,35,39).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-[[5-(4-morpholin-4-ylquinazolin-6-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-2-[[5-(4-morpholin-4-ylquinazolin-6-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide has a molecular weight of 572.64 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-[[5-(4-morpholin-4-ylquinazolin-6-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 67086255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).