6-chloro-4-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-[(2R)-2-methylmorpholin-4-yl]phenyl]phenyl]pyrimidine-4,5-diamine

C27H33ClFN7O — CID 169052177

About 6-chloro-4-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-[(2R)-2-methylmorpholin-4-yl]phenyl]phenyl]pyrimidine-4,5-diamine

6-chloro-4-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-[(2R)-2-methylmorpholin-4-yl]phenyl]phenyl]pyrimidine-4,5-diamine (PubChem CID 169052177) has the molecular formula C27H33ClFN7O and a molecular weight of 526.06 g/mol. Its IUPAC name is 6-chloro-4-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-[(2R)-2-methylmorpholin-4-yl]phenyl]phenyl]pyrimidine-4,5-diamine.

Molecular Properties

• Compound Name: 6-chloro-4-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-[(2R)-2-methylmorpholin-4-yl]phenyl]phenyl]pyrimidine-4,5-diamine
• PubChem CID: 169052177
• Molecular Formula: C27H33ClFN7O
• Molecular Weight: 526.06 g/mol
• Exact Mass: 525.24
• IUPAC Name: 6-chloro-4-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-[(2R)-2-methylmorpholin-4-yl]phenyl]phenyl]pyrimidine-4,5-diamine
• SMILES: C[C@@H]1CN(c2ccc(-c3cc(Nc4ncnc(Cl)c4N)c(N4CCN(C)[C@@H](C)C4)cc3F)cc2)CCO1
• InChI: InChI=1S/C27H33ClFN7O/c1-17-14-36(9-8-34(17)3)24-13-22(29)21(12-23(24)33-27-25(30)26(28)31-16-32-27)19-4-6-20(7-5-19)35-10-11-37-18(2)15-35/h4-7,12-13,16-18H,8-11,14-15,30H2,1-3H3,(H,31,32,33)/t17-,18+/m0/s1
• InChIKey: GXWXXOBZLIHITO-ZWKOTPCHSA-N
• XLogP: 4.63
• TPSA: 82.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.06
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-[(2R)-2-methylmorpholin-4-yl]phenyl]phenyl]pyrimidine-4,5-diamine?

The IUPAC name of 6-chloro-4-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-[(2R)-2-methylmorpholin-4-yl]phenyl]phenyl]pyrimidine-4,5-diamine (CID 169052177) is 6-chloro-4-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-[(2R)-2-methylmorpholin-4-yl]phenyl]phenyl]pyrimidine-4,5-diamine.

What is the SMILES notation for 6-chloro-4-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-[(2R)-2-methylmorpholin-4-yl]phenyl]phenyl]pyrimidine-4,5-diamine?

The canonical SMILES for 6-chloro-4-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-[(2R)-2-methylmorpholin-4-yl]phenyl]phenyl]pyrimidine-4,5-diamine is C[C@@H]1CN(c2ccc(-c3cc(Nc4ncnc(Cl)c4N)c(N4CCN(C)[C@@H](C)C4)cc3F)cc2)CCO1.

What is the InChIKey of 6-chloro-4-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-[(2R)-2-methylmorpholin-4-yl]phenyl]phenyl]pyrimidine-4,5-diamine?

The InChIKey is GXWXXOBZLIHITO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H33ClFN7O/c1-17-14-36(9-8-34(17)3)24-13-22(29)21(12-23(24)33-27-25(30)26(28)31-16-32-27)19-4-6-20(7-5-19)35-10-11-37-18(2)15-35/h4-7,12-13,16-18H,8-11,14-15,30H2,1-3H3,(H,31,32,33)/t17-,18+/m0/s1.

What are the key properties of 6-chloro-4-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-[(2R)-2-methylmorpholin-4-yl]phenyl]phenyl]pyrimidine-4,5-diamine?

6-chloro-4-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-[(2R)-2-methylmorpholin-4-yl]phenyl]phenyl]pyrimidine-4,5-diamine has a molecular weight of 526.06 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-[(2R)-2-methylmorpholin-4-yl]phenyl]phenyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 169052177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).