2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-5-morpholin-4-ylsulfonylpyridine-3-carboxamide

C30H29F2N7O4S2 — CID 163709352

IUPAC2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-5-morpholin-4-ylsulfonylpyridine-3-carboxamide
SMILESNc1ncnc2ccc(-c3ccc(CNc4ncc(S(=O)(=O)N5CCOCC5)cc4C(=O)NCC4=CCC(F)C(F)=C4)s3)cc12
InChIInChI=1S/C30H29F2N7O4S2/c31-24-4-1-18(11-25(24)32)14-36-30(40)23-13-21(45(41,42)39-7-9-43-10-8-39)16-35-29(23)34-15-20-3-6-27(44-20)19-2-5-26-22(12-19)28(33)38-17-37-26/h1-3,5-6,11-13,16-17,24H,4,7-10,14-15H2,(H,34,35)(H,36,40)(H2,33,37,38)
InChIKeyKHVBCQWYQXNXSZ-UHFFFAOYSA-N
MW653.74 g/mol
LogP4.22
Rot. Bonds9

About 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-5-morpholin-4-ylsulfonylpyridine-3-carboxamide

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-5-morpholin-4-ylsulfonylpyridine-3-carboxamide (PubChem CID 163709352) has the molecular formula C30H29F2N7O4S2 and a molecular weight of 653.74 g/mol. Its IUPAC name is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-5-morpholin-4-ylsulfonylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-5-morpholin-4-ylsulfonylpyridine-3-carboxamide
PubChem CID163709352
Molecular FormulaC30H29F2N7O4S2
Molecular Weight653.74 g/mol
Exact Mass653.17
IUPAC Name2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-5-morpholin-4-ylsulfonylpyridine-3-carboxamide
SMILESNc1ncnc2ccc(-c3ccc(CNc4ncc(S(=O)(=O)N5CCOCC5)cc4C(=O)NCC4=CCC(F)C(F)=C4)s3)cc12
InChIInChI=1S/C30H29F2N7O4S2/c31-24-4-1-18(11-25(24)32)14-36-30(40)23-13-21(45(41,42)39-7-9-43-10-8-39)16-35-29(23)34-15-20-3-6-27(44-20)19-2-5-26-22(12-19)28(33)38-17-37-26/h1-3,5-6,11-13,16-17,24H,4,7-10,14-15H2,(H,34,35)(H,36,40)(H2,33,37,38)
InChIKeyKHVBCQWYQXNXSZ-UHFFFAOYSA-N
XLogP4.22
TPSA152.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.74
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-5-morpholin-4-ylsulfonylpyridine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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
US10030016, Example 7.9
CID 52932367
US10030016, Example 7.10
CID 52932499
US10030016, Example 3.47
CID 52932569
US10030016, Example 8.3
CID 67085864
2-({[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methyl}amino)-N-(3,4-difluorobenzyl)-5-(prop-1-en-2-yl)pyridine-3-carboxamide
CID 67085869

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-5-morpholin-4-ylsulfonylpyridine-3-carboxamide?
The IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-5-morpholin-4-ylsulfonylpyridine-3-carboxamide (CID 163709352) is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-5-morpholin-4-ylsulfonylpyridine-3-carboxamide.
What is the SMILES notation for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-5-morpholin-4-ylsulfonylpyridine-3-carboxamide?
The canonical SMILES for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-5-morpholin-4-ylsulfonylpyridine-3-carboxamide is Nc1ncnc2ccc(-c3ccc(CNc4ncc(S(=O)(=O)N5CCOCC5)cc4C(=O)NCC4=CCC(F)C(F)=C4)s3)cc12.
What is the InChIKey of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-5-morpholin-4-ylsulfonylpyridine-3-carboxamide?
The InChIKey is KHVBCQWYQXNXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O4S2/c31-24-4-1-18(11-25(24)32)14-36-30(40)23-13-21(45(41,42)39-7-9-43-10-8-39)16-35-29(23)34-15-20-3-6-27(44-20)19-2-5-26-22(12-19)28(33)38-17-37-26/h1-3,5-6,11-13,16-17,24H,4,7-10,14-15H2,(H,34,35)(H,36,40)(H2,33,37,38).
What are the key properties of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-5-morpholin-4-ylsulfonylpyridine-3-carboxamide?
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-5-morpholin-4-ylsulfonylpyridine-3-carboxamide has a molecular weight of 653.74 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-5-morpholin-4-ylsulfonylpyridine-3-carboxamide is sourced from PubChem (CID 163709352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).