tert-butyl (2S)-4-[2-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]ethyl]-2-methylpiperazine-1-carboxylate

C28H37ClFN7O2 — CID 152739458

IUPACtert-butyl (2S)-4-[2-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]ethyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(CCNc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4Cl)nc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H37ClFN7O2/c1-19-18-34(14-15-35(19)27(38)39-28(2,3)4)13-10-31-23-17-32-37-12-9-25(33-26(23)37)36-11-5-6-24(36)21-16-20(30)7-8-22(21)29/h7-9,12,16-17,19,24,31H,5-6,10-11,13-15,18H2,1-4H3/t19-,24+/m0/s1
InChIKeyZZHMLUGTWHZWIZ-YADARESESA-N
MW558.10 g/mol
LogP5.22
Rot. Bonds6

About tert-butyl (2S)-4-[2-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]ethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[2-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 152739458) has the molecular formula C28H37ClFN7O2 and a molecular weight of 558.10 g/mol. Its IUPAC name is tert-butyl (2S)-4-[2-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[2-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]ethyl]-2-methylpiperazine-1-carboxylate
PubChem CID152739458
Molecular FormulaC28H37ClFN7O2
Molecular Weight558.10 g/mol
Exact Mass557.27
IUPAC Nametert-butyl (2S)-4-[2-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]ethyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(CCNc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4Cl)nc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H37ClFN7O2/c1-19-18-34(14-15-35(19)27(38)39-28(2,3)4)13-10-31-23-17-32-37-12-9-25(33-26(23)37)36-11-5-6-24(36)21-16-20(30)7-8-22(21)29/h7-9,12,16-17,19,24,31H,5-6,10-11,13-15,18H2,1-4H3/t19-,24+/m0/s1
InChIKeyZZHMLUGTWHZWIZ-YADARESESA-N
XLogP5.22
TPSA78.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.10
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-4-[2-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]ethyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-{[1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-1-piperidinecarboxylate
CID 1314791
3-{4,6-Diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}-5,5-dimethyl-1,3-oxazolidin-2-one
CID 56645935
methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
CID 134225247
(3S)-N-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 156148737
3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea
CID 162644436
3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea
CID 162645825
N-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperazine-1-carboxamide
CID 162652215
3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea
CID 162658483
N-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperazine-1-carboxamide
CID 162663975
3-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1,1-di(propan-2-yl)urea
CID 162664479
(R)-tert-butyl 1-(6-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)imidazo[1,2-b]pyridazin-3-ylcarbamoyl)azetidin-3-ylcarbamate
CID 45274021
(R)-tert-butyl 4-(6-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)imidazo[1,2-b]pyridazin-3-ylcarbamoyl)piperazine-1-carboxylate
CID 45274022

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[2-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]ethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[2-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]ethyl]-2-methylpiperazine-1-carboxylate (CID 152739458) is tert-butyl (2S)-4-[2-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]ethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[2-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]ethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[2-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]ethyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(CCNc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4Cl)nc23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[2-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]ethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is ZZHMLUGTWHZWIZ-YADARESESA-N. The full InChI is InChI=1S/C28H37ClFN7O2/c1-19-18-34(14-15-35(19)27(38)39-28(2,3)4)13-10-31-23-17-32-37-12-9-25(33-26(23)37)36-11-5-6-24(36)21-16-20(30)7-8-22(21)29/h7-9,12,16-17,19,24,31H,5-6,10-11,13-15,18H2,1-4H3/t19-,24+/m0/s1.
What are the key properties of tert-butyl (2S)-4-[2-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]ethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[2-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]ethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 558.10 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[2-[[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 152739458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).