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

C26H31ClFN7O — CID 169052271

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

6-chloro-4-N-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidine-4,5-diamine (PubChem CID 169052271) has the molecular formula C26H31ClFN7O and a molecular weight of 512.03 g/mol. Its IUPAC name is 6-chloro-4-N-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidine-4,5-diamine.

Molecular Properties

• Compound Name: 6-chloro-4-N-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidine-4,5-diamine
• PubChem CID: 169052271
• Molecular Formula: C26H31ClFN7O
• Molecular Weight: 512.03 g/mol
• Exact Mass: 511.23
• IUPAC Name: 6-chloro-4-N-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidine-4,5-diamine
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3ccnc(OCC4CC4)c3)cc2Nc2ncnc(Cl)c2N)C[C@H](C)N1C
• InChI: InChI=1S/C26H31ClFN7O/c1-15-11-35(12-16(2)34(15)3)22-10-20(28)19(9-21(22)33-26-24(29)25(27)31-14-32-26)18-6-7-30-23(8-18)36-13-17-4-5-17/h6-10,14-17H,4-5,11-13,29H2,1-3H3,(H,31,32,33)/t15-,16+
• InChIKey: WPPKPSKPRHAAQE-IYBDPMFKSA-N
• XLogP: 4.97
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.03
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-chloro-4-N-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidine-4,5-diamine (CID 169052271) is 6-chloro-4-N-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidine-4,5-diamine.

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

The canonical SMILES for 6-chloro-4-N-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidine-4,5-diamine is C[C@@H]1CN(c2cc(F)c(-c3ccnc(OCC4CC4)c3)cc2Nc2ncnc(Cl)c2N)C[C@H](C)N1C.

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

The InChIKey is WPPKPSKPRHAAQE-IYBDPMFKSA-N. The full InChI is InChI=1S/C26H31ClFN7O/c1-15-11-35(12-16(2)34(15)3)22-10-20(28)19(9-21(22)33-26-24(29)25(27)31-14-32-26)18-6-7-30-23(8-18)36-13-17-4-5-17/h6-10,14-17H,4-5,11-13,29H2,1-3H3,(H,31,32,33)/t15-,16+.

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

6-chloro-4-N-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidine-4,5-diamine has a molecular weight of 512.03 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-N-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 169052271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).