4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide

C26H28N8O — CID 155709498

IUPAC4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
SMILESCC(C)(C#N)c1cc(Nc2nc(Nc3ccc4c(c3)CNCC4)ncc2C(=O)NC2CC2)ccn1
InChIInChI=1S/C26H28N8O/c1-26(2,15-27)22-12-20(8-10-29-22)31-23-21(24(35)32-18-5-6-18)14-30-25(34-23)33-19-4-3-16-7-9-28-13-17(16)11-19/h3-4,8,10-12,14,18,28H,5-7,9,13H2,1-2H3,(H,32,35)(H2,29,30,31,33,34)
InChIKeyACZNNEDRARYRAX-UHFFFAOYSA-N
MW468.57 g/mol
LogP3.70
Rot. Bonds7

About 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide

4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide (PubChem CID 155709498) has the molecular formula C26H28N8O and a molecular weight of 468.57 g/mol. Its IUPAC name is 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
PubChem CID155709498
Molecular FormulaC26H28N8O
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
SMILESCC(C)(C#N)c1cc(Nc2nc(Nc3ccc4c(c3)CNCC4)ncc2C(=O)NC2CC2)ccn1
InChIInChI=1S/C26H28N8O/c1-26(2,15-27)22-12-20(8-10-29-22)31-23-21(24(35)32-18-5-6-18)14-30-25(34-23)33-19-4-3-16-7-9-28-13-17(16)11-19/h3-4,8,10-12,14,18,28H,5-7,9,13H2,1-2H3,(H,32,35)(H2,29,30,31,33,34)
InChIKeyACZNNEDRARYRAX-UHFFFAOYSA-N
XLogP3.70
TPSA127.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide with MolForge

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Related Compounds

4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 138554164
4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimidine-5-carboxamide
CID 155709620
N-cyclopropyl-4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557419
N-cyclopropyl-4-[[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557605
4-[(6-tert-butyl-5-cyano-2-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 155709284
N-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557240
N-cyclopropyl-4-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 138554162
4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557438
4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 155709595
N-cyclopropyl-4-[[6-(oxetan-3-yl)-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 155709504
N-cyclopropyl-4-[(6-propan-2-yloxy-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557366
N-cyclopropyl-4-[[3-fluoro-6-(1-hydroxycyclopropyl)-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 163261271

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide (CID 155709498) is 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide is CC(C)(C#N)c1cc(Nc2nc(Nc3ccc4c(c3)CNCC4)ncc2C(=O)NC2CC2)ccn1.
What is the InChIKey of 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide?
The InChIKey is ACZNNEDRARYRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O/c1-26(2,15-27)22-12-20(8-10-29-22)31-23-21(24(35)32-18-5-6-18)14-30-25(34-23)33-19-4-3-16-7-9-28-13-17(16)11-19/h3-4,8,10-12,14,18,28H,5-7,9,13H2,1-2H3,(H,32,35)(H2,29,30,31,33,34).
What are the key properties of 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide?
4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide has a molecular weight of 468.57 g/mol, XLogP of 3.70, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 155709498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).