tert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate

C27H34N6O3 — CID 153188837

IUPACtert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate
SMILESCCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCNC(=O)CCCCC(=O)OC(C)(C)C
InChIInChI=1S/C27H34N6O3/c1-5-16-30-25-21(19-31-26(33-25)32-22-14-12-20(18-28)13-15-22)9-8-17-29-23(34)10-6-7-11-24(35)36-27(2,3)4/h12-15,19H,5-7,10-11,16-17H2,1-4H3,(H,29,34)(H2,30,31,32,33)
InChIKeyWHPRRJWVICRFGK-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.28
Rot. Bonds11

About tert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate

tert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate (PubChem CID 153188837) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is tert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate.

Molecular Properties

Compound Nametert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate
PubChem CID153188837
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Nametert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate
SMILESCCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCNC(=O)CCCCC(=O)OC(C)(C)C
InChIInChI=1S/C27H34N6O3/c1-5-16-30-25-21(19-31-26(33-25)32-22-14-12-20(18-28)13-15-22)9-8-17-29-23(34)10-6-7-11-24(35)36-27(2,3)4/h12-15,19H,5-7,10-11,16-17H2,1-4H3,(H,29,34)(H2,30,31,32,33)
InChIKeyWHPRRJWVICRFGK-UHFFFAOYSA-N
XLogP4.28
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.28
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 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate?
The IUPAC name of tert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate (CID 153188837) is tert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate.
What is the SMILES notation for tert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate?
The canonical SMILES for tert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate is CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCNC(=O)CCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate?
The InChIKey is WHPRRJWVICRFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-5-16-30-25-21(19-31-26(33-25)32-22-14-12-20(18-28)13-15-22)9-8-17-29-23(34)10-6-7-11-24(35)36-27(2,3)4/h12-15,19H,5-7,10-11,16-17H2,1-4H3,(H,29,34)(H2,30,31,32,33).
What are the key properties of tert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate?
tert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate has a molecular weight of 490.61 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate is sourced from PubChem (CID 153188837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).