2,4-diamino-6-[[(S)-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile

C22H19ClN10O — CID 86763076

About 2,4-diamino-6-[[(S)-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(S)-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 86763076) has the molecular formula C22H19ClN10O and a molecular weight of 474.92 g/mol. Its IUPAC name is 2,4-diamino-6-[[(S)-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,4-diamino-6-[[(S)-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 86763076
• Molecular Formula: C22H19ClN10O
• Molecular Weight: 474.92 g/mol
• Exact Mass: 474.14
• IUPAC Name: 2,4-diamino-6-[[(S)-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
• SMILES: N#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1ccc(N)nc1)C1CC1
• InChI: InChI=1S/C22H19ClN10O/c23-13-2-1-3-14-16(13)21(34)33(11-6-7-15(25)28-9-11)20(29-14)17(10-4-5-10)30-19-12(8-24)18(26)31-22(27)32-19/h1-3,6-7,9-10,17H,4-5H2,(H2,25,28)(H5,26,27,30,31,32)/t17-/m0/s1
• InChIKey: KQYAVLWSCOTFFY-KRWDZBQOSA-N
• XLogP: 2.41
• TPSA: 187.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.92
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(S)-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2,4-diamino-6-[[(S)-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile (CID 86763076) is 2,4-diamino-6-[[(S)-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2,4-diamino-6-[[(S)-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2,4-diamino-6-[[(S)-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1ccc(N)nc1)C1CC1.

What is the InChIKey of 2,4-diamino-6-[[(S)-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is KQYAVLWSCOTFFY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19ClN10O/c23-13-2-1-3-14-16(13)21(34)33(11-6-7-15(25)28-9-11)20(29-14)17(10-4-5-10)30-19-12(8-24)18(26)31-22(27)32-19/h1-3,6-7,9-10,17H,4-5H2,(H2,25,28)(H5,26,27,30,31,32)/t17-/m0/s1.

What are the key properties of 2,4-diamino-6-[[(S)-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?

2,4-diamino-6-[[(S)-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 474.92 g/mol, XLogP of 2.41, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-6-[[(S)-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86763076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).