Acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine

C₃₆H₄₇ClN₁₀O₂ — CID 158544456

About Acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine

Acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine (PubChem CID 158544456) has the molecular formula C₃₆H₄₇ClN₁₀O₂ and a molecular weight of 687.29 g/mol. Its IUPAC name is acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine.

Molecular Properties

• Compound Name: Acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine
• PubChem CID: 158544456
• Molecular Formula: C₃₆H₄₇ClN₁₀O₂
• Molecular Weight: 687.29 g/mol
• Exact Mass: 686.36
• IUPAC Name: acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine
• SMILES: CC(=O)O.Cc1cnc(Cl)nc1NC1CC1.Cc1cnc(N2CCCC2c2cccnc2)nc1NC1CC1.c1cncc(C2CCCN2)c1
• InChI: InChI=1S/C17H21N5.C9H12N2.C8H10ClN3.C2H4O2/c1-12-10-19-17(21-16(12)20-14-6-7-14)22-9-3-5-15(22)13-4-2-8-18-11-13;1-3-8(7-10-5-1)9-4-2-6-11-9;1-5-4-10-8(9)12-7(5)11-6-2-3-6;1-2(3)4/h2,4,8,10-11,14-15H,3,5-7,9H2,1H3,(H,19,20,21);1,3,5,7,9,11H,2,4,6H2;4,6H,2-3H2,1H3,(H,10,11,12);1H3,(H,3,4)
• InChIKey: JZWNVYROBRKYLF-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 153.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.29
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of Acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine?

The IUPAC name of Acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine (CID 158544456) is acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine.

What is the SMILES notation for Acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine?

The canonical SMILES for Acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine is CC(=O)O.Cc1cnc(Cl)nc1NC1CC1.Cc1cnc(N2CCCC2c2cccnc2)nc1NC1CC1.c1cncc(C2CCCN2)c1.

What is the InChIKey of Acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine?

The InChIKey is JZWNVYROBRKYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5.C9H12N2.C8H10ClN3.C2H4O2/c1-12-10-19-17(21-16(12)20-14-6-7-14)22-9-3-5-15(22)13-4-2-8-18-11-13;1-3-8(7-10-5-1)9-4-2-6-11-9;1-5-4-10-8(9)12-7(5)11-6-2-3-6;1-2(3)4/h2,4,8,10-11,14-15H,3,5-7,9H2,1H3,(H,19,20,21);1,3,5,7,9,11H,2,4,6H2;4,6H,2-3H2,1H3,(H,10,11,12);1H3,(H,3,4).

What are the key properties of Acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine?

Acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine has a molecular weight of 687.29 g/mol, XLogP of 6.71, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine is sourced from PubChem (CID 158544456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158544456 — identifiers, structure, computed properties (public domain)

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