4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide

C23H25FN6O — CID 142557766

IUPAC4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
SMILESCC(C)NC(=O)c1cnc(Nc2ccc3c(c2)CCNC3)nc1Nc1ccc(F)cc1
InChIInChI=1S/C23H25FN6O/c1-14(2)27-22(31)20-13-26-23(30-21(20)28-18-7-4-17(24)5-8-18)29-19-6-3-16-12-25-10-9-15(16)11-19/h3-8,11,13-14,25H,9-10,12H2,1-2H3,(H,27,31)(H2,26,28,29,30)
InChIKeyUFHAKVOHVKTXMF-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.89
Rot. Bonds6

About 4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide

4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide (PubChem CID 142557766) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
PubChem CID142557766
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
SMILESCC(C)NC(=O)c1cnc(Nc2ccc3c(c2)CCNC3)nc1Nc1ccc(F)cc1
InChIInChI=1S/C23H25FN6O/c1-14(2)27-22(31)20-13-26-23(30-21(20)28-18-7-4-17(24)5-8-18)29-19-6-3-16-12-25-10-9-15(16)11-19/h3-8,11,13-14,25H,9-10,12H2,1-2H3,(H,27,31)(H2,26,28,29,30)
InChIKeyUFHAKVOHVKTXMF-UHFFFAOYSA-N
XLogP3.89
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557143
4-[[2-(1-cyanocyclopropyl)-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 155709224
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-tert-butylfuran-3-yl)amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557886
N-cyclopropyl-4-[(6-propan-2-yloxy-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557366
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-[(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-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 138554162
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
4-(cyclopropylamino)-N-(2-hydroxyethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 156831641
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-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide (CID 142557766) is 4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide is CC(C)NC(=O)c1cnc(Nc2ccc3c(c2)CCNC3)nc1Nc1ccc(F)cc1.
What is the InChIKey of 4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
The InChIKey is UFHAKVOHVKTXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-14(2)27-22(31)20-13-26-23(30-21(20)28-18-7-4-17(24)5-8-18)29-19-6-3-16-12-25-10-9-15(16)11-19/h3-8,11,13-14,25H,9-10,12H2,1-2H3,(H,27,31)(H2,26,28,29,30).
What are the key properties of 4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?
4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 3.89, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 142557766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).