6-[4-chloro-3-(prop-2-ynylamino)phenyl]-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine

C24H23ClN4 — CID 127024571

About 6-[4-chloro-3-(prop-2-ynylamino)phenyl]-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine

6-[4-chloro-3-(prop-2-ynylamino)phenyl]-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine (PubChem CID 127024571) has the molecular formula C24H23ClN4 and a molecular weight of 402.93 g/mol. Its IUPAC name is 6-[4-chloro-3-(prop-2-ynylamino)phenyl]-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-chloro-3-(prop-2-ynylamino)phenyl]-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine
• PubChem CID: 127024571
• Molecular Formula: C24H23ClN4
• Molecular Weight: 402.93 g/mol
• Exact Mass: 402.16
• IUPAC Name: 6-[4-chloro-3-(prop-2-ynylamino)phenyl]-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine
• SMILES: C#CCNc1cc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)ccc1Cl
• InChI: InChI=1S/C24H23ClN4/c1-3-13-26-23-14-18(11-12-20(23)25)22-15-24(28-16(2)27-22)29-21-10-6-8-17-7-4-5-9-19(17)21/h1,4-5,7,9,11-12,14-15,21,26H,6,8,10,13H2,2H3,(H,27,28,29)/t21-/m1/s1
• InChIKey: CZRYCOXBPLDLRD-OAQYLSRUSA-N
• XLogP: 5.64
• TPSA: 49.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.93
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-3-(prop-2-ynylamino)phenyl]-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine?

The IUPAC name of 6-[4-chloro-3-(prop-2-ynylamino)phenyl]-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine (CID 127024571) is 6-[4-chloro-3-(prop-2-ynylamino)phenyl]-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine.

What is the SMILES notation for 6-[4-chloro-3-(prop-2-ynylamino)phenyl]-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine?

The canonical SMILES for 6-[4-chloro-3-(prop-2-ynylamino)phenyl]-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine is C#CCNc1cc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)ccc1Cl.

What is the InChIKey of 6-[4-chloro-3-(prop-2-ynylamino)phenyl]-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine?

The InChIKey is CZRYCOXBPLDLRD-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23ClN4/c1-3-13-26-23-14-18(11-12-20(23)25)22-15-24(28-16(2)27-22)29-21-10-6-8-17-7-4-5-9-19(17)21/h1,4-5,7,9,11-12,14-15,21,26H,6,8,10,13H2,2H3,(H,27,28,29)/t21-/m1/s1.

What are the key properties of 6-[4-chloro-3-(prop-2-ynylamino)phenyl]-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine?

6-[4-chloro-3-(prop-2-ynylamino)phenyl]-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine has a molecular weight of 402.93 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-chloro-3-(prop-2-ynylamino)phenyl]-2-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 127024571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).