methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C25H29ClFN7O4S — CID 50996799

IUPACmethyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(Cl)cc(NS(=O)(=O)CC3CC3)c2F)n1
InChIInChI=1S/C25H29ClFN7O4S/c1-13(30-25(35)38-2)11-29-24-28-8-7-18(31-24)22-21(32-23(33-22)15-5-6-15)17-9-16(26)10-19(20(17)27)34-39(36,37)12-14-3-4-14/h7-10,13-15,34H,3-6,11-12H2,1-2H3,(H,30,35)(H,32,33)(H,28,29,31)/t13-/m0/s1
InChIKeyHBTNXSOJJINMPX-ZDUSSCGKSA-N
MW578.07 g/mol
LogP4.51
Rot. Bonds11

About methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 50996799) has the molecular formula C25H29ClFN7O4S and a molecular weight of 578.07 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID50996799
Molecular FormulaC25H29ClFN7O4S
Molecular Weight578.07 g/mol
Exact Mass577.17
IUPAC Namemethyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(Cl)cc(NS(=O)(=O)CC3CC3)c2F)n1
InChIInChI=1S/C25H29ClFN7O4S/c1-13(30-25(35)38-2)11-29-24-28-8-7-18(31-24)22-21(32-23(33-22)15-5-6-15)17-9-16(26)10-19(20(17)27)34-39(36,37)12-14-3-4-14/h7-10,13-15,34H,3-6,11-12H2,1-2H3,(H,30,35)(H,32,33)(H,28,29,31)/t13-/m0/s1
InChIKeyHBTNXSOJJINMPX-ZDUSSCGKSA-N
XLogP4.51
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.07
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 50996799) is methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(Cl)cc(NS(=O)(=O)CC3CC3)c2F)n1.
What is the InChIKey of methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is HBTNXSOJJINMPX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H29ClFN7O4S/c1-13(30-25(35)38-2)11-29-24-28-8-7-18(31-24)22-21(32-23(33-22)15-5-6-15)17-9-16(26)10-19(20(17)27)34-39(36,37)12-14-3-4-14/h7-10,13-15,34H,3-6,11-12H2,1-2H3,(H,30,35)(H,32,33)(H,28,29,31)/t13-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 578.07 g/mol, XLogP of 4.51, 11 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-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 50996799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).