[5-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-[6-(2-fluoropropan-2-yl)-2-pyridinyl]azanium

C25H29FN7O+ — CID 142557922

IUPAC[5-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-[6-(2-fluoropropan-2-yl)-2-pyridinyl]azanium
SMILESCC(C)(F)c1cccc([NH2+]c2nc(Nc3ccc4c(c3)CCNC4)ncc2C(=O)NC2CC2)n1
InChIInChI=1S/C25H28FN7O/c1-25(2,26)20-4-3-5-21(31-20)32-22-19(23(34)29-17-8-9-17)14-28-24(33-22)30-18-7-6-16-13-27-11-10-15(16)12-18/h3-7,12,14,17,27H,8-11,13H2,1-2H3,(H,29,34)(H2,28,30,31,32,33)/p+1
InChIKeyBDLOTXFDSGBZLA-UHFFFAOYSA-O
MW462.55 g/mol
LogP2.88
Rot. Bonds7

About [5-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-[6-(2-fluoropropan-2-yl)-2-pyridinyl]azanium

[5-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-[6-(2-fluoropropan-2-yl)-2-pyridinyl]azanium (PubChem CID 142557922) has the molecular formula C25H29FN7O+ and a molecular weight of 462.55 g/mol. Its IUPAC name is [5-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-[6-(2-fluoropropan-2-yl)-2-pyridinyl]azanium.

Molecular Properties

Compound Name[5-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-[6-(2-fluoropropan-2-yl)-2-pyridinyl]azanium
PubChem CID142557922
Molecular FormulaC25H29FN7O+
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name[5-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-[6-(2-fluoropropan-2-yl)-2-pyridinyl]azanium
SMILESCC(C)(F)c1cccc([NH2+]c2nc(Nc3ccc4c(c3)CCNC4)ncc2C(=O)NC2CC2)n1
InChIInChI=1S/C25H28FN7O/c1-25(2,26)20-4-3-5-21(31-20)32-22-19(23(34)29-17-8-9-17)14-28-24(33-22)30-18-7-6-16-13-27-11-10-15(16)12-18/h3-7,12,14,17,27H,8-11,13H2,1-2H3,(H,29,34)(H2,28,30,31,32,33)/p+1
InChIKeyBDLOTXFDSGBZLA-UHFFFAOYSA-O
XLogP2.88
TPSA108.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [5-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-[6-(2-fluoropropan-2-yl)-2-pyridinyl]azanium with MolForge

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Related Compounds

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-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 138554164
N-cyclopropyl-4-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimidine-5-carboxamide
CID 138553940
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-[[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-propan-2-yloxy-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557366
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-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]amino]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyridine-3-carboxamide
CID 138554143
N-cyclopropyl-4-[[3-fluoro-6-(1-hydroxycyclopropyl)-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 163261271
N-cyclopropyl-4-[[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 155709237

Frequently Asked Questions

What is the IUPAC name of [5-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-[6-(2-fluoropropan-2-yl)-2-pyridinyl]azanium?
The IUPAC name of [5-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-[6-(2-fluoropropan-2-yl)-2-pyridinyl]azanium (CID 142557922) is [5-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-[6-(2-fluoropropan-2-yl)-2-pyridinyl]azanium.
What is the SMILES notation for [5-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-[6-(2-fluoropropan-2-yl)-2-pyridinyl]azanium?
The canonical SMILES for [5-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-[6-(2-fluoropropan-2-yl)-2-pyridinyl]azanium is CC(C)(F)c1cccc([NH2+]c2nc(Nc3ccc4c(c3)CCNC4)ncc2C(=O)NC2CC2)n1.
What is the InChIKey of [5-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-[6-(2-fluoropropan-2-yl)-2-pyridinyl]azanium?
The InChIKey is BDLOTXFDSGBZLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28FN7O/c1-25(2,26)20-4-3-5-21(31-20)32-22-19(23(34)29-17-8-9-17)14-28-24(33-22)30-18-7-6-16-13-27-11-10-15(16)12-18/h3-7,12,14,17,27H,8-11,13H2,1-2H3,(H,29,34)(H2,28,30,31,32,33)/p+1.
What are the key properties of [5-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-[6-(2-fluoropropan-2-yl)-2-pyridinyl]azanium?
[5-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-[6-(2-fluoropropan-2-yl)-2-pyridinyl]azanium has a molecular weight of 462.55 g/mol, XLogP of 2.88, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-[6-(2-fluoropropan-2-yl)-2-pyridinyl]azanium is sourced from PubChem (CID 142557922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).