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

C26H31N7O — CID 138554164

IUPAC4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1cc(Nc2nc(Nc3ccc4c(c3)CCNC4)ncc2C(=O)NC2CC2)ccn1
InChIInChI=1S/C26H31N7O/c1-26(2,3)22-13-20(9-11-28-22)30-23-21(24(34)31-18-6-7-18)15-29-25(33-23)32-19-5-4-17-14-27-10-8-16(17)12-19/h4-5,9,11-13,15,18,27H,6-8,10,14H2,1-3H3,(H,31,34)(H2,28,29,30,32,33)
InChIKeyVCQUSWIDCBEECE-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.19
Rot. Bonds6

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

4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide (PubChem CID 138554164) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
PubChem CID138554164
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1cc(Nc2nc(Nc3ccc4c(c3)CCNC4)ncc2C(=O)NC2CC2)ccn1
InChIInChI=1S/C26H31N7O/c1-26(2,3)22-13-20(9-11-28-22)30-23-21(24(34)31-18-6-7-18)15-29-25(33-23)32-19-5-4-17-14-27-10-8-16(17)12-19/h4-5,9,11-13,15,18,27H,6-8,10,14H2,1-3H3,(H,31,34)(H2,28,29,30,32,33)
InChIKeyVCQUSWIDCBEECE-UHFFFAOYSA-N
XLogP4.19
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 138554162
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-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557605
N-cyclopropyl-4-[(6-propan-2-yloxy-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557366
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-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557240
N-cyclopropyl-4-[[3-fluoro-6-(1-hydroxycyclopropyl)-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 163261271
[5-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-[6-(2-fluoropropan-2-yl)-2-pyridinyl]azanium
CID 142557922
N-cyclopropyl-4-[[6-(oxetan-3-yl)-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 155709504
4-[(6-tert-butyl-2-pyridinyl)amino]-N-(cyclobutylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557484

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide (CID 138554164) is 4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide is CC(C)(C)c1cc(Nc2nc(Nc3ccc4c(c3)CCNC4)ncc2C(=O)NC2CC2)ccn1.
What is the InChIKey of 4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
The InChIKey is VCQUSWIDCBEECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c1-26(2,3)22-13-20(9-11-28-22)30-23-21(24(34)31-18-6-7-18)15-29-25(33-23)32-19-5-4-17-14-27-10-8-16(17)12-19/h4-5,9,11-13,15,18,27H,6-8,10,14H2,1-3H3,(H,31,34)(H2,28,29,30,32,33).
What are the key properties of 4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 4.19, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 138554164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).