2-[4-chloro-5-fluoro-2-[[2-[2-methoxy-4-[methyl-[[(2R,4S)-4-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidin-4-yl]amino]phenyl]propan-2-ol

C27H33ClFN7O4 — CID 155624433

About 2-[4-chloro-5-fluoro-2-[[2-[2-methoxy-4-[methyl-[[(2R,4S)-4-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidin-4-yl]amino]phenyl]propan-2-ol

2-[4-chloro-5-fluoro-2-[[2-[2-methoxy-4-[methyl-[[(2R,4S)-4-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidin-4-yl]amino]phenyl]propan-2-ol (PubChem CID 155624433) has the molecular formula C27H33ClFN7O4 and a molecular weight of 574.06 g/mol. Its IUPAC name is 2-[4-chloro-5-fluoro-2-[[2-[2-methoxy-4-[methyl-[[(2R,4S)-4-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidin-4-yl]amino]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-chloro-5-fluoro-2-[[2-[2-methoxy-4-[methyl-[[(2R,4S)-4-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidin-4-yl]amino]phenyl]propan-2-ol
• PubChem CID: 155624433
• Molecular Formula: C27H33ClFN7O4
• Molecular Weight: 574.06 g/mol
• Exact Mass: 573.23
• IUPAC Name: 2-[4-chloro-5-fluoro-2-[[2-[2-methoxy-4-[methyl-[[(2R,4S)-4-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidin-4-yl]amino]phenyl]propan-2-ol
• SMILES: COc1cc(N(C)C[C@H]2C[C@H](C)CN2)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
• InChI: InChI=1S/C27H33ClFN7O4/c1-15-8-16(31-13-15)14-35(4)22-12-24(40-5)21(11-23(22)36(38)39)33-26-30-7-6-25(34-26)32-20-10-18(28)19(29)9-17(20)27(2,3)37/h6-7,9-12,15-16,31,37H,8,13-14H2,1-5H3,(H2,30,32,33,34)/t15-,16+/m0/s1
• InChIKey: MQFQAEWAULDZEM-JKSUJKDBSA-N
• XLogP: 5.33
• TPSA: 137.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.06
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-fluoro-2-[[2-[2-methoxy-4-[methyl-[[(2R,4S)-4-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidin-4-yl]amino]phenyl]propan-2-ol?

The IUPAC name of 2-[4-chloro-5-fluoro-2-[[2-[2-methoxy-4-[methyl-[[(2R,4S)-4-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidin-4-yl]amino]phenyl]propan-2-ol (CID 155624433) is 2-[4-chloro-5-fluoro-2-[[2-[2-methoxy-4-[methyl-[[(2R,4S)-4-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidin-4-yl]amino]phenyl]propan-2-ol.

What is the SMILES notation for 2-[4-chloro-5-fluoro-2-[[2-[2-methoxy-4-[methyl-[[(2R,4S)-4-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidin-4-yl]amino]phenyl]propan-2-ol?

The canonical SMILES for 2-[4-chloro-5-fluoro-2-[[2-[2-methoxy-4-[methyl-[[(2R,4S)-4-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidin-4-yl]amino]phenyl]propan-2-ol is COc1cc(N(C)C[C@H]2C[C@H](C)CN2)c([N+](=O)[O-])cc1Nc1nccc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.

What is the InChIKey of 2-[4-chloro-5-fluoro-2-[[2-[2-methoxy-4-[methyl-[[(2R,4S)-4-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidin-4-yl]amino]phenyl]propan-2-ol?

The InChIKey is MQFQAEWAULDZEM-JKSUJKDBSA-N. The full InChI is InChI=1S/C27H33ClFN7O4/c1-15-8-16(31-13-15)14-35(4)22-12-24(40-5)21(11-23(22)36(38)39)33-26-30-7-6-25(34-26)32-20-10-18(28)19(29)9-17(20)27(2,3)37/h6-7,9-12,15-16,31,37H,8,13-14H2,1-5H3,(H2,30,32,33,34)/t15-,16+/m0/s1.

What are the key properties of 2-[4-chloro-5-fluoro-2-[[2-[2-methoxy-4-[methyl-[[(2R,4S)-4-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidin-4-yl]amino]phenyl]propan-2-ol?

2-[4-chloro-5-fluoro-2-[[2-[2-methoxy-4-[methyl-[[(2R,4S)-4-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidin-4-yl]amino]phenyl]propan-2-ol has a molecular weight of 574.06 g/mol, XLogP of 5.33, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-5-fluoro-2-[[2-[2-methoxy-4-[methyl-[[(2R,4S)-4-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidin-4-yl]amino]phenyl]propan-2-ol is sourced from PubChem (CID 155624433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).