5-chloro-4-(1H-indol-3-yl)-N-[(3R)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine

C27H36ClN7 — CID 169103462

About 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine

5-chloro-4-(1H-indol-3-yl)-N-[(3R)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 169103462) has the molecular formula C27H36ClN7 and a molecular weight of 494.09 g/mol. Its IUPAC name is 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine
• PubChem CID: 169103462
• Molecular Formula: C27H36ClN7
• Molecular Weight: 494.09 g/mol
• Exact Mass: 493.27
• IUPAC Name: 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine
• SMILES: Clc1cnc(N[C@@H]2CCN(C3CCN(CC4CCNCC4)CC3)C2)nc1-c1c[nH]c2ccccc12
• InChI: InChI=1S/C27H36ClN7/c28-24-16-31-27(33-26(24)23-15-30-25-4-2-1-3-22(23)25)32-20-7-14-35(18-20)21-8-12-34(13-9-21)17-19-5-10-29-11-6-19/h1-4,15-16,19-21,29-30H,5-14,17-18H2,(H,31,32,33)/t20-/m1/s1
• InChIKey: QRJMOMZJVHTURO-HXUWFJFHSA-N
• XLogP: 4.23
• TPSA: 72.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.09
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine?

The IUPAC name of 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine (CID 169103462) is 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine?

The canonical SMILES for 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine is Clc1cnc(N[C@@H]2CCN(C3CCN(CC4CCNCC4)CC3)C2)nc1-c1c[nH]c2ccccc12.

What is the InChIKey of 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine?

The InChIKey is QRJMOMZJVHTURO-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H36ClN7/c28-24-16-31-27(33-26(24)23-15-30-25-4-2-1-3-22(23)25)32-20-7-14-35(18-20)21-8-12-34(13-9-21)17-19-5-10-29-11-6-19/h1-4,15-16,19-21,29-30H,5-14,17-18H2,(H,31,32,33)/t20-/m1/s1.

What are the key properties of 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine?

5-chloro-4-(1H-indol-3-yl)-N-[(3R)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 494.09 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 169103462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).