tert-butyl 5-[[5-chloro-2-[(1-pyridin-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C24H29ClN8O2 — CID 126665344

IUPACtert-butyl 5-[[5-chloro-2-[(1-pyridin-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(Nc3nc(Nc4cnn(-c5ccccn5)c4)ncc3Cl)CC2C1
InChIInChI=1S/C24H29ClN8O2/c1-24(2,3)35-23(34)32-12-15-8-17(9-16(15)13-32)29-21-19(25)11-27-22(31-21)30-18-10-28-33(14-18)20-6-4-5-7-26-20/h4-7,10-11,14-17H,8-9,12-13H2,1-3H3,(H2,27,29,30,31)
InChIKeyJPWHCJFYOSJGBK-UHFFFAOYSA-N
MW497.00 g/mol
LogP4.51
Rot. Bonds5

About tert-butyl 5-[[5-chloro-2-[(1-pyridin-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl 5-[[5-chloro-2-[(1-pyridin-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 126665344) has the molecular formula C24H29ClN8O2 and a molecular weight of 497.00 g/mol. Its IUPAC name is tert-butyl 5-[[5-chloro-2-[(1-pyridin-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[5-chloro-2-[(1-pyridin-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID126665344
Molecular FormulaC24H29ClN8O2
Molecular Weight497.00 g/mol
Exact Mass496.21
IUPAC Nametert-butyl 5-[[5-chloro-2-[(1-pyridin-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(Nc3nc(Nc4cnn(-c5ccccn5)c4)ncc3Cl)CC2C1
InChIInChI=1S/C24H29ClN8O2/c1-24(2,3)35-23(34)32-12-15-8-17(9-16(15)13-32)29-21-19(25)11-27-22(31-21)30-18-10-28-33(14-18)20-6-4-5-7-26-20/h4-7,10-11,14-17H,8-9,12-13H2,1-3H3,(H2,27,29,30,31)
InChIKeyJPWHCJFYOSJGBK-UHFFFAOYSA-N
XLogP4.51
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-[[5-chloro-2-[(1-pyridin-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[4-[[5-chloro-4-[[2-(cyclopropylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 126665290
1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one
CID 118411006
tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate
CID 118390043
3-[(3aS)-5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-oxopropanenitrile
CID 155372255
5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-N-cyclopropyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide
CID 126665351
tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314
5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide
CID 145273489
tert-butyl (3aS,6aR)-5-[[5-chloro-4-(4-cyanophenyl)pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 175812910
4-[[2-[(1-pyridin-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 135128165
5-chloro-4-N-[2-(cyclopropylmethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-N-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 159783098
tert-butyl (3aS,6aR)-5-[(4-chlorothieno[2,3-d]pyridazin-7-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 171043568
tert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 155668460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-chloro-2-[(1-pyridin-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[[5-chloro-2-[(1-pyridin-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 126665344) is tert-butyl 5-[[5-chloro-2-[(1-pyridin-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[5-chloro-2-[(1-pyridin-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[5-chloro-2-[(1-pyridin-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC(Nc3nc(Nc4cnn(-c5ccccn5)c4)ncc3Cl)CC2C1.
What is the InChIKey of tert-butyl 5-[[5-chloro-2-[(1-pyridin-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is JPWHCJFYOSJGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN8O2/c1-24(2,3)35-23(34)32-12-15-8-17(9-16(15)13-32)29-21-19(25)11-27-22(31-21)30-18-10-28-33(14-18)20-6-4-5-7-26-20/h4-7,10-11,14-17H,8-9,12-13H2,1-3H3,(H2,27,29,30,31).
What are the key properties of tert-butyl 5-[[5-chloro-2-[(1-pyridin-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl 5-[[5-chloro-2-[(1-pyridin-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 497.00 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[5-chloro-2-[(1-pyridin-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 126665344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).