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

C29H34N6O2S — CID 149208117

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

1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone (PubChem CID 149208117) has the molecular formula C29H34N6O2S and a molecular weight of 530.70 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone
• PubChem CID: 149208117
• Molecular Formula: C29H34N6O2S
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.25
• IUPAC Name: 1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone
• SMILES: Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)C45CC6CC(CC(C6)C4)C5)C3)c2s1
• InChI: InChI=1S/C29H34N6O2S/c1-16(22-4-3-5-30-13-22)31-28-33-24(25-26(34-28)32-17(2)38-25)27(37)35-14-21(15-35)9-23(36)29-10-18-6-19(11-29)8-20(7-18)12-29/h3-5,13,16,18-21H,6-12,14-15H2,1-2H3,(H,31,33,34)/t16-,18?,19?,20?,29?/m0/s1
• InChIKey: XGAHYMPKPXSMNU-ZEZMMDGQSA-N
• XLogP: 5.21
• TPSA: 100.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.70
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone (CID 149208117) is 1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone.

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

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

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

The InChIKey is XGAHYMPKPXSMNU-ZEZMMDGQSA-N. The full InChI is InChI=1S/C29H34N6O2S/c1-16(22-4-3-5-30-13-22)31-28-33-24(25-26(34-28)32-17(2)38-25)27(37)35-14-21(15-35)9-23(36)29-10-18-6-19(11-29)8-20(7-18)12-29/h3-5,13,16,18-21H,6-12,14-15H2,1-2H3,(H,31,33,34)/t16-,18?,19?,20?,29?/m0/s1.

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

1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone has a molecular weight of 530.70 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone is sourced from PubChem (CID 149208117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).