tert-butyl N-[5-chloro-2-fluoro-3-[4-[2-[[(2S)-2-(methoxycarbonylamino)propyl]amino]pyrimidin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]carbamate

C26H33ClFN7O4 — CID 67575595

IUPACtert-butyl N-[5-chloro-2-fluoro-3-[4-[2-[[(2S)-2-(methoxycarbonylamino)propyl]amino]pyrimidin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NC(=O)OC(C)(C)C)c2F)n1
InChIInChI=1S/C26H33ClFN7O4/c1-14(2)35-13-18(19-8-9-29-23(32-19)30-12-15(3)31-24(36)38-7)22(34-35)17-10-16(27)11-20(21(17)28)33-25(37)39-26(4,5)6/h8-11,13-15H,12H2,1-7H3,(H,31,36)(H,33,37)(H,29,30,32)/t15-/m0/s1
InChIKeyKYNFNBQBRPGRND-HNNXBMFYSA-N
MW562.05 g/mol
LogP5.88
Rot. Bonds8

About tert-butyl N-[5-chloro-2-fluoro-3-[4-[2-[[(2S)-2-(methoxycarbonylamino)propyl]amino]pyrimidin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]carbamate

tert-butyl N-[5-chloro-2-fluoro-3-[4-[2-[[(2S)-2-(methoxycarbonylamino)propyl]amino]pyrimidin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]carbamate (PubChem CID 67575595) has the molecular formula C26H33ClFN7O4 and a molecular weight of 562.05 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-2-fluoro-3-[4-[2-[[(2S)-2-(methoxycarbonylamino)propyl]amino]pyrimidin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-2-fluoro-3-[4-[2-[[(2S)-2-(methoxycarbonylamino)propyl]amino]pyrimidin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]carbamate
PubChem CID67575595
Molecular FormulaC26H33ClFN7O4
Molecular Weight562.05 g/mol
Exact Mass561.23
IUPAC Nametert-butyl N-[5-chloro-2-fluoro-3-[4-[2-[[(2S)-2-(methoxycarbonylamino)propyl]amino]pyrimidin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NC(=O)OC(C)(C)C)c2F)n1
InChIInChI=1S/C26H33ClFN7O4/c1-14(2)35-13-18(19-8-9-29-23(32-19)30-12-15(3)31-24(36)38-7)22(34-35)17-10-16(27)11-20(21(17)28)33-25(37)39-26(4,5)6/h8-11,13-15H,12H2,1-7H3,(H,31,36)(H,33,37)(H,29,30,32)/t15-/m0/s1
InChIKeyKYNFNBQBRPGRND-HNNXBMFYSA-N
XLogP5.88
TPSA132.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.05
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[5-chloro-2-fluoro-3-[4-[2-[[(2S)-2-(methoxycarbonylamino)propyl]amino]pyrimidin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-2-fluoro-3-[4-[2-[[(2S)-2-(methoxycarbonylamino)propyl]amino]pyrimidin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[5-chloro-2-fluoro-3-[4-[2-[[(2S)-2-(methoxycarbonylamino)propyl]amino]pyrimidin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]carbamate (CID 67575595) is tert-butyl N-[5-chloro-2-fluoro-3-[4-[2-[[(2S)-2-(methoxycarbonylamino)propyl]amino]pyrimidin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-2-fluoro-3-[4-[2-[[(2S)-2-(methoxycarbonylamino)propyl]amino]pyrimidin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-2-fluoro-3-[4-[2-[[(2S)-2-(methoxycarbonylamino)propyl]amino]pyrimidin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]carbamate is COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NC(=O)OC(C)(C)C)c2F)n1.
What is the InChIKey of tert-butyl N-[5-chloro-2-fluoro-3-[4-[2-[[(2S)-2-(methoxycarbonylamino)propyl]amino]pyrimidin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]carbamate?
The InChIKey is KYNFNBQBRPGRND-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H33ClFN7O4/c1-14(2)35-13-18(19-8-9-29-23(32-19)30-12-15(3)31-24(36)38-7)22(34-35)17-10-16(27)11-20(21(17)28)33-25(37)39-26(4,5)6/h8-11,13-15H,12H2,1-7H3,(H,31,36)(H,33,37)(H,29,30,32)/t15-/m0/s1.
What are the key properties of tert-butyl N-[5-chloro-2-fluoro-3-[4-[2-[[(2S)-2-(methoxycarbonylamino)propyl]amino]pyrimidin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]carbamate?
tert-butyl N-[5-chloro-2-fluoro-3-[4-[2-[[(2S)-2-(methoxycarbonylamino)propyl]amino]pyrimidin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]carbamate has a molecular weight of 562.05 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-2-fluoro-3-[4-[2-[[(2S)-2-(methoxycarbonylamino)propyl]amino]pyrimidin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 67575595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).