1-cyclopentyl-3-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea

C23H28N8O2S — CID 146418398

IUPAC1-cyclopentyl-3-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea
SMILESCc1nc2nc(NC(C)c3cccnc3)nc(C(=O)N3CC(NC(=O)NC4CCCC4)C3)c2s1
InChIInChI=1S/C23H28N8O2S/c1-13(15-6-5-9-24-10-15)25-22-29-18(19-20(30-22)26-14(2)34-19)21(32)31-11-17(12-31)28-23(33)27-16-7-3-4-8-16/h5-6,9-10,13,16-17H,3-4,7-8,11-12H2,1-2H3,(H,25,29,30)(H2,27,28,33)
InChIKeyPVGRLVNQTXWJHT-UHFFFAOYSA-N
MW480.60 g/mol
LogP3.03
Rot. Bonds6

About 1-cyclopentyl-3-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea

1-cyclopentyl-3-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea (PubChem CID 146418398) has the molecular formula C23H28N8O2S and a molecular weight of 480.60 g/mol. Its IUPAC name is 1-cyclopentyl-3-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea
PubChem CID146418398
Molecular FormulaC23H28N8O2S
Molecular Weight480.60 g/mol
Exact Mass480.21
IUPAC Name1-cyclopentyl-3-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea
SMILESCc1nc2nc(NC(C)c3cccnc3)nc(C(=O)N3CC(NC(=O)NC4CCCC4)C3)c2s1
InChIInChI=1S/C23H28N8O2S/c1-13(15-6-5-9-24-10-15)25-22-29-18(19-20(30-22)26-14(2)34-19)21(32)31-11-17(12-31)28-23(33)27-16-7-3-4-8-16/h5-6,9-10,13,16-17H,3-4,7-8,11-12H2,1-2H3,(H,25,29,30)(H2,27,28,33)
InChIKeyPVGRLVNQTXWJHT-UHFFFAOYSA-N
XLogP3.03
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
CID 146418401
N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]cyclobutanecarboxamide
CID 146418413
1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea
CID 146418586
N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-2,2-dimethylpropanamide
CID 146418439
(4S)-4-hydroxy-1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]pentan-1-one
CID 162089733
N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]oxolane-3-carboxamide
CID 146418590
N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]furan-3-carboxamide
CID 146418459
N-[(3S)-1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide
CID 146418408
N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 146418453
(3-aminoazetidin-1-yl)-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
CID 146418462
1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidine-3-carboxamide
CID 146418377
[(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
CID 146418498

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea?
The IUPAC name of 1-cyclopentyl-3-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea (CID 146418398) is 1-cyclopentyl-3-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea?
The canonical SMILES for 1-cyclopentyl-3-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea is Cc1nc2nc(NC(C)c3cccnc3)nc(C(=O)N3CC(NC(=O)NC4CCCC4)C3)c2s1.
What is the InChIKey of 1-cyclopentyl-3-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea?
The InChIKey is PVGRLVNQTXWJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2S/c1-13(15-6-5-9-24-10-15)25-22-29-18(19-20(30-22)26-14(2)34-19)21(32)31-11-17(12-31)28-23(33)27-16-7-3-4-8-16/h5-6,9-10,13,16-17H,3-4,7-8,11-12H2,1-2H3,(H,25,29,30)(H2,27,28,33).
What are the key properties of 1-cyclopentyl-3-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea?
1-cyclopentyl-3-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea has a molecular weight of 480.60 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea is sourced from PubChem (CID 146418398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).