N-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide

C22H22FN7O — CID 142557240

IUPACN-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
SMILESO=C(NC1CC1)c1cnc(Nc2ccc3c(c2)CNCC3)nc1Nc1cccc(F)n1
InChIInChI=1S/C22H22FN7O/c23-18-2-1-3-19(28-18)29-20-17(21(31)26-15-6-7-15)12-25-22(30-20)27-16-5-4-13-8-9-24-11-14(13)10-16/h1-5,10,12,15,24H,6-9,11H2,(H,26,31)(H2,25,27,28,29,30)
InChIKeyKLMIMBGPQVTAGN-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.04
Rot. Bonds6

About N-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide

N-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide (PubChem CID 142557240) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is N-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
PubChem CID142557240
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC NameN-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
SMILESO=C(NC1CC1)c1cnc(Nc2ccc3c(c2)CNCC3)nc1Nc1cccc(F)n1
InChIInChI=1S/C22H22FN7O/c23-18-2-1-3-19(28-18)29-20-17(21(31)26-15-6-7-15)12-25-22(30-20)27-16-5-4-13-8-9-24-11-14(13)10-16/h1-5,10,12,15,24H,6-9,11H2,(H,26,31)(H2,25,27,28,29,30)
InChIKeyKLMIMBGPQVTAGN-UHFFFAOYSA-N
XLogP3.04
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide with MolForge

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Related Compounds

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-(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-(2-fluoropropan-2-yl)-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 138554162
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
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-[[3-fluoro-6-(1-hydroxycyclopropyl)-2-pyridinyl]amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 163261271
4-[(6-cyclopropyloxy-2-pyridinyl)amino]-N-ethyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557902
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-[[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 N-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide (CID 142557240) is N-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide is O=C(NC1CC1)c1cnc(Nc2ccc3c(c2)CNCC3)nc1Nc1cccc(F)n1.
What is the InChIKey of N-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide?
The InChIKey is KLMIMBGPQVTAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c23-18-2-1-3-19(28-18)29-20-17(21(31)26-15-6-7-15)12-25-22(30-20)27-16-5-4-13-8-9-24-11-14(13)10-16/h1-5,10,12,15,24H,6-9,11H2,(H,26,31)(H2,25,27,28,29,30).
What are the key properties of N-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide?
N-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(6-fluoro-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 142557240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).