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

C₂₂H₂₇ClN₆ — CID 135255427

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

N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine (PubChem CID 135255427) has the molecular formula C₂₂H₂₇ClN₆ and a molecular weight of 410.95 g/mol. Its IUPAC name is N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
• PubChem CID: 135255427
• Molecular Formula: C₂₂H₂₇ClN₆
• Molecular Weight: 410.95 g/mol
• Exact Mass: 410.20
• IUPAC Name: N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
• SMILES: NC1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C1
• InChI: InChI=1S/C22H27ClN6/c23-19-12-26-22(28-21(19)18-11-25-20-7-2-1-6-17(18)20)27-15-4-3-5-16(10-15)29-9-8-14(24)13-29/h1-2,6-7,11-12,14-16,25H,3-5,8-10,13,24H2,(H,26,27,28)/t14?,15-,16+/m1/s1
• InChIKey: NBMZTUYDJSZOKP-JAIYHHTPSA-N
• XLogP: 4.03
• TPSA: 82.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.95
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine (CID 135255427) is N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine.

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

The canonical SMILES for N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine is NC1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C1.

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

The InChIKey is NBMZTUYDJSZOKP-JAIYHHTPSA-N. The full InChI is InChI=1S/C22H27ClN6/c23-19-12-26-22(28-21(19)18-11-25-20-7-2-1-6-17(18)20)27-15-4-3-5-16(10-15)29-9-8-14(24)13-29/h1-2,6-7,11-12,14-16,25H,3-5,8-10,13,24H2,(H,26,27,28)/t14?,15-,16+/m1/s1.

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

N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine has a molecular weight of 410.95 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 135255427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135255427 — identifiers, structure, computed properties (public domain)

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