tert-butyl (2S)-2-[5-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate

C27H33N7O3 — CID 90052858

IUPACtert-butyl (2S)-2-[5-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H33N7O3/c1-27(2,3)37-26(36)34-16-8-10-22(34)24(35)30-15-7-5-6-9-20-18-31-25(33-23(20)29-4)32-21-13-11-19(17-28)12-14-21/h11-14,18,22H,5,7-8,10,15-16H2,1-4H3,(H,30,35)(H2,29,31,32,33)/t22-/m0/s1
InChIKeyBIPVWBCPGYFXKY-QFIPXVFZSA-N
MW503.61 g/mol
LogP3.78
Rot. Bonds7

About tert-butyl (2S)-2-[5-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 90052858) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID90052858
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Nametert-butyl (2S)-2-[5-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H33N7O3/c1-27(2,3)37-26(36)34-16-8-10-22(34)24(35)30-15-7-5-6-9-20-18-31-25(33-23(20)29-4)32-21-13-11-19(17-28)12-14-21/h11-14,18,22H,5,7-8,10,15-16H2,1-4H3,(H,30,35)(H2,29,31,32,33)/t22-/m0/s1
InChIKeyBIPVWBCPGYFXKY-QFIPXVFZSA-N
XLogP3.78
TPSA132.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[5-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 5-[[5-[5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate
CID 90053159
tert-butyl (2S)-2-[5-[2-(1H-indazol-5-ylamino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
CID 90052523
tert-butyl (2S)-2-[5-[2-[(3-fluoro-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
CID 90052976
tert-butyl (2S)-2-[5-[2-[(3-methoxy-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
CID 90053164
N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
CID 90053411
tert-butyl (2S,4S)-2-[5-[2-(4-fluoroanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 90051899
(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(1H-indazol-5-ylamino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
CID 90053232
tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate
CID 90053092
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
tert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate
CID 153188837

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate (CID 90052858) is tert-butyl (2S)-2-[5-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate is CNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[5-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is BIPVWBCPGYFXKY-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-27(2,3)37-26(36)34-16-8-10-22(34)24(35)30-15-7-5-6-9-20-18-31-25(33-23(20)29-4)32-21-13-11-19(17-28)12-14-21/h11-14,18,22H,5,7-8,10,15-16H2,1-4H3,(H,30,35)(H2,29,31,32,33)/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 503.61 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90052858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).