N-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]adamantane-1-carboxamide

C28H33N7O2S — CID 146418582

About N-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]adamantane-1-carboxamide

N-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]adamantane-1-carboxamide (PubChem CID 146418582) has the molecular formula C28H33N7O2S and a molecular weight of 531.69 g/mol. Its IUPAC name is N-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]adamantane-1-carboxamide
• PubChem CID: 146418582
• Molecular Formula: C28H33N7O2S
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.24
• IUPAC Name: N-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]adamantane-1-carboxamide
• SMILES: Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(NC(=O)C45CC6CC(CC(C6)C4)C5)C3)c2s1
• InChI: InChI=1S/C28H33N7O2S/c1-15(20-4-3-5-29-12-20)30-27-33-22(23-24(34-27)31-16(2)38-23)25(36)35-13-21(14-35)32-26(37)28-9-17-6-18(10-28)8-19(7-17)11-28/h3-5,12,15,17-19,21H,6-11,13-14H2,1-2H3,(H,32,37)(H,30,33,34)/t15-,17?,18?,19?,28?/m0/s1
• InChIKey: YJIGFBSJQGLECI-DFJIQFHMSA-N
• XLogP: 4.12
• TPSA: 113.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]adamantane-1-carboxamide?

The IUPAC name of N-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]adamantane-1-carboxamide (CID 146418582) is N-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]adamantane-1-carboxamide.

What is the SMILES notation for N-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]adamantane-1-carboxamide?

The canonical SMILES for N-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]adamantane-1-carboxamide is Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(NC(=O)C45CC6CC(CC(C6)C4)C5)C3)c2s1.

What is the InChIKey of N-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]adamantane-1-carboxamide?

The InChIKey is YJIGFBSJQGLECI-DFJIQFHMSA-N. The full InChI is InChI=1S/C28H33N7O2S/c1-15(20-4-3-5-29-12-20)30-27-33-22(23-24(34-27)31-16(2)38-23)25(36)35-13-21(14-35)32-26(37)28-9-17-6-18(10-28)8-19(7-17)11-28/h3-5,12,15,17-19,21H,6-11,13-14H2,1-2H3,(H,32,37)(H,30,33,34)/t15-,17?,18?,19?,28?/m0/s1.

What are the key properties of N-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]adamantane-1-carboxamide?

N-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]adamantane-1-carboxamide has a molecular weight of 531.69 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 146418582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).