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

C23H26ClN5O2 — CID 175812910

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(Nc3ncc(Cl)c(-c4ccc(C#N)cc4)n3)C[C@H]2C1
InChIInChI=1S/C23H26ClN5O2/c1-23(2,3)31-22(30)29-12-16-8-18(9-17(16)13-29)27-21-26-11-19(24)20(28-21)15-6-4-14(10-25)5-7-15/h4-7,11,16-18H,8-9,12-13H2,1-3H3,(H,26,27,28)/t16-,17+,18?
InChIKeyPHHIETSEYSFMOV-JWTNVVGKSA-N
MW439.95 g/mol
LogP4.73
Rot. Bonds3

About 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

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 (PubChem CID 175812910) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175812910
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(Nc3ncc(Cl)c(-c4ccc(C#N)cc4)n3)C[C@H]2C1
InChIInChI=1S/C23H26ClN5O2/c1-23(2,3)31-22(30)29-12-16-8-18(9-17(16)13-29)27-21-26-11-19(24)20(28-21)15-6-4-14(10-25)5-7-15/h4-7,11,16-18H,8-9,12-13H2,1-3H3,(H,26,27,28)/t16-,17+,18?
InChIKeyPHHIETSEYSFMOV-JWTNVVGKSA-N
XLogP4.73
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 177052188
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175105607
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
tert-butyl (1S,5R)-6-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 118152131
tert-butyl (3R)-3-[[3-amino-5-chloro-6-(4-cyanophenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 118657445
tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750128
tert-butyl (3aS,6aR)-5-[(5-iodopyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 156511261
tert-butyl 3-[[3-(4-cyanophenyl)-4-cyclopropyl-1-propan-2-ylpyrazole-5-carbonyl]amino]azetidine-1-carboxylate
CID 59504854
tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376040
tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate
CID 167217529
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C[C@H]2CC(Nc3ncc(Cl)c(-c4ccc(C#N)cc4)n3)C[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is PHHIETSEYSFMOV-JWTNVVGKSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-23(2,3)31-22(30)29-12-16-8-18(9-17(16)13-29)27-21-26-11-19(24)20(28-21)15-6-4-14(10-25)5-7-15/h4-7,11,16-18H,8-9,12-13H2,1-3H3,(H,26,27,28)/t16-,17+,18?.
What are the key properties of 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?
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 has a molecular weight of 439.95 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175812910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).