methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-[(4-methoxyphenyl)methylamino]phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C26H27ClFN7O3 — CID 163212280

About methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-[(4-methoxyphenyl)methylamino]phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-[(4-methoxyphenyl)methylamino]phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 163212280) has the molecular formula C26H27ClFN7O3 and a molecular weight of 540.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-[(4-methoxyphenyl)methylamino]phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-[(4-methoxyphenyl)methylamino]phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 163212280
• Molecular Formula: C26H27ClFN7O3
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.18
• IUPAC Name: methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-[(4-methoxyphenyl)methylamino]phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C)CNc1nccc(-c2cn[nH]c2-c2cc(Cl)cc(NCc3ccc(OC)cc3)c2F)n1
• InChI: InChI=1S/C26H27ClFN7O3/c1-15(33-26(36)38-3)12-31-25-29-9-8-21(34-25)20-14-32-35-24(20)19-10-17(27)11-22(23(19)28)30-13-16-4-6-18(37-2)7-5-16/h4-11,14-15,30H,12-13H2,1-3H3,(H,32,35)(H,33,36)(H,29,31,34)/t15-/m0/s1
• InChIKey: WGNHAPKLFRKUJR-HNNXBMFYSA-N
• XLogP: 5.10
• TPSA: 126.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-[(4-methoxyphenyl)methylamino]phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-[(4-methoxyphenyl)methylamino]phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 163212280) is methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-[(4-methoxyphenyl)methylamino]phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-[(4-methoxyphenyl)methylamino]phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-[(4-methoxyphenyl)methylamino]phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is COC(=O)N[C@@H](C)CNc1nccc(-c2cn[nH]c2-c2cc(Cl)cc(NCc3ccc(OC)cc3)c2F)n1.

What is the InChIKey of methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-[(4-methoxyphenyl)methylamino]phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The InChIKey is WGNHAPKLFRKUJR-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H27ClFN7O3/c1-15(33-26(36)38-3)12-31-25-29-9-8-21(34-25)20-14-32-35-24(20)19-10-17(27)11-22(23(19)28)30-13-16-4-6-18(37-2)7-5-16/h4-11,14-15,30H,12-13H2,1-3H3,(H,32,35)(H,33,36)(H,29,31,34)/t15-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-[(4-methoxyphenyl)methylamino]phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-[(4-methoxyphenyl)methylamino]phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 540.00 g/mol, XLogP of 5.10, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-[(4-methoxyphenyl)methylamino]phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 163212280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).