4-[[2-(1-cyanocyclopropyl)-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide

C26H28N8O — CID 155709224

IUPAC4-[[2-(1-cyanocyclopropyl)-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
SMILESCC(C)NC(=O)c1cnc(Nc2ccc3c(c2)CCNC3)nc1Nc1ccnc(C2(C#N)CC2)c1
InChIInChI=1S/C26H28N8O/c1-16(2)31-24(35)21-14-30-25(33-19-4-3-18-13-28-9-5-17(18)11-19)34-23(21)32-20-6-10-29-22(12-20)26(15-27)7-8-26/h3-4,6,10-12,14,16,28H,5,7-9,13H2,1-2H3,(H,31,35)(H2,29,30,32,33,34)
InChIKeyZEXKIAZTPDUJMN-UHFFFAOYSA-N
MW468.57 g/mol
LogP3.70
Rot. Bonds7

About 4-[[2-(1-cyanocyclopropyl)-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide

4-[[2-(1-cyanocyclopropyl)-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide (PubChem CID 155709224) has the molecular formula C26H28N8O and a molecular weight of 468.57 g/mol. Its IUPAC name is 4-[[2-(1-cyanocyclopropyl)-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[2-(1-cyanocyclopropyl)-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
PubChem CID155709224
Molecular FormulaC26H28N8O
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name4-[[2-(1-cyanocyclopropyl)-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
SMILESCC(C)NC(=O)c1cnc(Nc2ccc3c(c2)CCNC3)nc1Nc1ccnc(C2(C#N)CC2)c1
InChIInChI=1S/C26H28N8O/c1-16(2)31-24(35)21-14-30-25(33-19-4-3-18-13-28-9-5-17(18)11-19)34-23(21)32-20-6-10-29-22(12-20)26(15-27)7-8-26/h3-4,6,10-12,14,16,28H,5,7-9,13H2,1-2H3,(H,31,35)(H2,29,30,32,33,34)
InChIKeyZEXKIAZTPDUJMN-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-(1-cyanocyclopropyl)-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide with MolForge

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Related Compounds

4-[[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 155202965
4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557766
N-propan-2-yl-4-[(2-propan-2-yl-4-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557319
4-[[2-(1-cyanocyclobutyl)-4-pyridinyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide
CID 163261360
4-[[2-(1-cyanocyclobutyl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-ethylpyrimidine-5-carboxamide
CID 163261286
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
4-[(2-tert-butylfuran-3-yl)amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557886
1-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
CID 155191128
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-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 155709498
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
4-[(2-tert-butyl-4-pyridinyl)amino]-2-[(1,1-dimethyl-2,3-dihydroisoindol-5-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 142557639

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-cyanocyclopropyl)-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[2-(1-cyanocyclopropyl)-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide (CID 155709224) is 4-[[2-(1-cyanocyclopropyl)-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[2-(1-cyanocyclopropyl)-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[2-(1-cyanocyclopropyl)-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide is CC(C)NC(=O)c1cnc(Nc2ccc3c(c2)CCNC3)nc1Nc1ccnc(C2(C#N)CC2)c1.
What is the InChIKey of 4-[[2-(1-cyanocyclopropyl)-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
The InChIKey is ZEXKIAZTPDUJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O/c1-16(2)31-24(35)21-14-30-25(33-19-4-3-18-13-28-9-5-17(18)11-19)34-23(21)32-20-6-10-29-22(12-20)26(15-27)7-8-26/h3-4,6,10-12,14,16,28H,5,7-9,13H2,1-2H3,(H,31,35)(H2,29,30,32,33,34).
What are the key properties of 4-[[2-(1-cyanocyclopropyl)-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
4-[[2-(1-cyanocyclopropyl)-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-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-(1-cyanocyclopropyl)-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 155709224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).