4-[(6-tert-butyl-2-pyridinyl)amino]-N-(cyclobutylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide

C28H35N7O — CID 142557484

IUPAC4-[(6-tert-butyl-2-pyridinyl)amino]-N-(cyclobutylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1cccc(Nc2nc(Nc3ccc4c(c3)CCNC4)ncc2C(=O)NCC2CCC2)n1
InChIInChI=1S/C28H35N7O/c1-28(2,3)23-8-5-9-24(33-23)34-25-22(26(36)30-15-18-6-4-7-18)17-31-27(35-25)32-21-11-10-20-16-29-13-12-19(20)14-21/h5,8-11,14,17-18,29H,4,6-7,12-13,15-16H2,1-3H3,(H,30,36)(H2,31,32,33,34,35)
InChIKeyUKEZOVBKVDHSLK-UHFFFAOYSA-N
MW485.64 g/mol
LogP4.83
Rot. Bonds7

About 4-[(6-tert-butyl-2-pyridinyl)amino]-N-(cyclobutylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide

4-[(6-tert-butyl-2-pyridinyl)amino]-N-(cyclobutylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide (PubChem CID 142557484) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is 4-[(6-tert-butyl-2-pyridinyl)amino]-N-(cyclobutylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(6-tert-butyl-2-pyridinyl)amino]-N-(cyclobutylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
PubChem CID142557484
Molecular FormulaC28H35N7O
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Name4-[(6-tert-butyl-2-pyridinyl)amino]-N-(cyclobutylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1cccc(Nc2nc(Nc3ccc4c(c3)CCNC4)ncc2C(=O)NCC2CCC2)n1
InChIInChI=1S/C28H35N7O/c1-28(2,3)23-8-5-9-24(33-23)34-25-22(26(36)30-15-18-6-4-7-18)17-31-27(35-25)32-21-11-10-20-16-29-13-12-19(20)14-21/h5,8-11,14,17-18,29H,4,6-7,12-13,15-16H2,1-3H3,(H,30,36)(H2,31,32,33,34,35)
InChIKeyUKEZOVBKVDHSLK-UHFFFAOYSA-N
XLogP4.83
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-[(1-methylpiperidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 138554048
N-cyclopropyl-4-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 138554162
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-cyclopropyloxy-2-pyridinyl)amino]-N-ethyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557902
4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 138554164
N-cyclopropyl-4-[(6-propan-2-yloxy-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557366
4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 155709552
N-ethyl-4-[(6-propan-2-yloxy-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557620
4-[(6-tert-butyl-5-cyano-2-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 155709284
4-[(6-tert-butyl-2-pyridinyl)amino]-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 138554147
N-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557240
4-(cyclopropylamino)-N-(2-hydroxyethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 156831641

Frequently Asked Questions

What is the IUPAC name of 4-[(6-tert-butyl-2-pyridinyl)amino]-N-(cyclobutylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(6-tert-butyl-2-pyridinyl)amino]-N-(cyclobutylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide (CID 142557484) is 4-[(6-tert-butyl-2-pyridinyl)amino]-N-(cyclobutylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(6-tert-butyl-2-pyridinyl)amino]-N-(cyclobutylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(6-tert-butyl-2-pyridinyl)amino]-N-(cyclobutylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide is CC(C)(C)c1cccc(Nc2nc(Nc3ccc4c(c3)CCNC4)ncc2C(=O)NCC2CCC2)n1.
What is the InChIKey of 4-[(6-tert-butyl-2-pyridinyl)amino]-N-(cyclobutylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
The InChIKey is UKEZOVBKVDHSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O/c1-28(2,3)23-8-5-9-24(33-23)34-25-22(26(36)30-15-18-6-4-7-18)17-31-27(35-25)32-21-11-10-20-16-29-13-12-19(20)14-21/h5,8-11,14,17-18,29H,4,6-7,12-13,15-16H2,1-3H3,(H,30,36)(H2,31,32,33,34,35).
What are the key properties of 4-[(6-tert-butyl-2-pyridinyl)amino]-N-(cyclobutylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
4-[(6-tert-butyl-2-pyridinyl)amino]-N-(cyclobutylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide has a molecular weight of 485.64 g/mol, XLogP of 4.83, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-tert-butyl-2-pyridinyl)amino]-N-(cyclobutylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 142557484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).