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

C24H24N8O2S — CID 146418586

IUPAC1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea
SMILESCc1nc2nc(N[C@@H](C)c3ccccn3)nc(C(=O)N3CC(NC(=O)Nc4ccccc4)C3)c2s1
InChIInChI=1S/C24H24N8O2S/c1-14(18-10-6-7-11-25-18)26-23-30-19(20-21(31-23)27-15(2)35-20)22(33)32-12-17(13-32)29-24(34)28-16-8-4-3-5-9-16/h3-11,14,17H,12-13H2,1-2H3,(H,26,30,31)(H2,28,29,34)/t14-/m0/s1
InChIKeyUPLKDHLHXZSLHY-AWEZNQCLSA-N
MW488.58 g/mol
LogP3.61
Rot. Bonds6

About 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

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 (PubChem CID 146418586) has the molecular formula C24H24N8O2S and a molecular weight of 488.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea
PubChem CID146418586
Molecular FormulaC24H24N8O2S
Molecular Weight488.58 g/mol
Exact Mass488.17
IUPAC Name1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea
SMILESCc1nc2nc(N[C@@H](C)c3ccccn3)nc(C(=O)N3CC(NC(=O)Nc4ccccc4)C3)c2s1
InChIInChI=1S/C24H24N8O2S/c1-14(18-10-6-7-11-25-18)26-23-30-19(20-21(31-23)27-15(2)35-20)22(33)32-12-17(13-32)29-24(34)28-16-8-4-3-5-9-16/h3-11,14,17H,12-13H2,1-2H3,(H,26,30,31)(H2,28,29,34)/t14-/m0/s1
InChIKeyUPLKDHLHXZSLHY-AWEZNQCLSA-N
XLogP3.61
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2nc(N[C@@H](C)c3ccccn3)nc(C(=O)N3CC(NC(=O)Nc4ccccc4)C3)c2s1.
What is the InChIKey of 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?
The InChIKey is UPLKDHLHXZSLHY-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H24N8O2S/c1-14(18-10-6-7-11-25-18)26-23-30-19(20-21(31-23)27-15(2)35-20)22(33)32-12-17(13-32)29-24(34)28-16-8-4-3-5-9-16/h3-11,14,17H,12-13H2,1-2H3,(H,26,30,31)(H2,28,29,34)/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 488.58 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146418586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).