5-chloro-4-(5-methyl-1H-indol-3-yl)-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine

C23H29ClN6 — CID 129292950

About 5-chloro-4-(5-methyl-1H-indol-3-yl)-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine

5-chloro-4-(5-methyl-1H-indol-3-yl)-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine (PubChem CID 129292950) has the molecular formula C23H29ClN6 and a molecular weight of 424.98 g/mol. Its IUPAC name is 5-chloro-4-(5-methyl-1H-indol-3-yl)-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-chloro-4-(5-methyl-1H-indol-3-yl)-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine
• PubChem CID: 129292950
• Molecular Formula: C23H29ClN6
• Molecular Weight: 424.98 g/mol
• Exact Mass: 424.21
• IUPAC Name: 5-chloro-4-(5-methyl-1H-indol-3-yl)-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine
• SMILES: Cc1ccc2[nH]cc(-c3nc(N[C@@H]4CCC[C@H](N5CCNCC5)C4)ncc3Cl)c2c1
• InChI: InChI=1S/C23H29ClN6/c1-15-5-6-21-18(11-15)19(13-26-21)22-20(24)14-27-23(29-22)28-16-3-2-4-17(12-16)30-9-7-25-8-10-30/h5-6,11,13-14,16-17,25-26H,2-4,7-10,12H2,1H3,(H,27,28,29)/t16-,17+/m1/s1
• InChIKey: ZWRMJVDTGGGSRY-SJORKVTESA-N
• XLogP: 4.22
• TPSA: 68.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.98
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(5-methyl-1H-indol-3-yl)-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine?

The IUPAC name of 5-chloro-4-(5-methyl-1H-indol-3-yl)-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine (CID 129292950) is 5-chloro-4-(5-methyl-1H-indol-3-yl)-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine.

What is the SMILES notation for 5-chloro-4-(5-methyl-1H-indol-3-yl)-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine?

The canonical SMILES for 5-chloro-4-(5-methyl-1H-indol-3-yl)-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine is Cc1ccc2[nH]cc(-c3nc(N[C@@H]4CCC[C@H](N5CCNCC5)C4)ncc3Cl)c2c1.

What is the InChIKey of 5-chloro-4-(5-methyl-1H-indol-3-yl)-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine?

The InChIKey is ZWRMJVDTGGGSRY-SJORKVTESA-N. The full InChI is InChI=1S/C23H29ClN6/c1-15-5-6-21-18(11-15)19(13-26-21)22-20(24)14-27-23(29-22)28-16-3-2-4-17(12-16)30-9-7-25-8-10-30/h5-6,11,13-14,16-17,25-26H,2-4,7-10,12H2,1H3,(H,27,28,29)/t16-,17+/m1/s1.

What are the key properties of 5-chloro-4-(5-methyl-1H-indol-3-yl)-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine?

5-chloro-4-(5-methyl-1H-indol-3-yl)-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine has a molecular weight of 424.98 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-(5-methyl-1H-indol-3-yl)-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine is sourced from PubChem (CID 129292950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).