2-amino-4-[[(1S)-1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

C21H21ClN8O — CID 66822481

About 2-amino-4-[[(1S)-1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

2-amino-4-[[(1S)-1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 66822481) has the molecular formula C21H21ClN8O and a molecular weight of 436.91 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[[(1S)-1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 66822481
• Molecular Formula: C21H21ClN8O
• Molecular Weight: 436.91 g/mol
• Exact Mass: 436.15
• IUPAC Name: 2-amino-4-[[(1S)-1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
• SMILES: C[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2nc1NCC1CCC(=O)N1
• InChI: InChI=1S/C21H21ClN8O/c1-11(27-19-13(8-23)9-26-21(24)30-19)15-7-12-3-2-4-16(22)18(12)29-20(15)25-10-14-5-6-17(31)28-14/h2-4,7,9,11,14H,5-6,10H2,1H3,(H,25,29)(H,28,31)(H3,24,26,27,30)/t11-,14?/m0/s1
• InChIKey: KGWOLPYSSNSHOR-ZSOXZCCMSA-N
• XLogP: 3.00
• TPSA: 141.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.91
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2-amino-4-[[(1S)-1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 66822481) is 2-amino-4-[[(1S)-1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-amino-4-[[(1S)-1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-amino-4-[[(1S)-1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2nc1NCC1CCC(=O)N1.

What is the InChIKey of 2-amino-4-[[(1S)-1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is KGWOLPYSSNSHOR-ZSOXZCCMSA-N. The full InChI is InChI=1S/C21H21ClN8O/c1-11(27-19-13(8-23)9-26-21(24)30-19)15-7-12-3-2-4-16(22)18(12)29-20(15)25-10-14-5-6-17(31)28-14/h2-4,7,9,11,14H,5-6,10H2,1H3,(H,25,29)(H,28,31)(H3,24,26,27,30)/t11-,14?/m0/s1.

What are the key properties of 2-amino-4-[[(1S)-1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

2-amino-4-[[(1S)-1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 436.91 g/mol, XLogP of 3.00, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[(1S)-1-[8-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 66822481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).