4-amino-N-(1-amino-2,2-dimethylpropylidene)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide

C19H23N7O2 — CID 167517383

IUPAC4-amino-N-(1-amino-2,2-dimethylpropylidene)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide
SMILESCC(C)(C)/C(N)=N/C(=O)c1cnc(Nc2ccc3c(c2)CCNC3=O)nc1N
InChIInChI=1S/C19H23N7O2/c1-19(2,3)17(21)26-16(28)13-9-23-18(25-14(13)20)24-11-4-5-12-10(8-11)6-7-22-15(12)27/h4-5,8-9H,6-7H2,1-3H3,(H,22,27)(H2,21,26,28)(H3,20,23,24,25)
InChIKeyIFLLKIXKRYZAII-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.63
Rot. Bonds3

About 4-amino-N-(1-amino-2,2-dimethylpropylidene)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide

4-amino-N-(1-amino-2,2-dimethylpropylidene)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide (PubChem CID 167517383) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-amino-N-(1-amino-2,2-dimethylpropylidene)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-(1-amino-2,2-dimethylpropylidene)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide
PubChem CID167517383
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name4-amino-N-(1-amino-2,2-dimethylpropylidene)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide
SMILESCC(C)(C)/C(N)=N/C(=O)c1cnc(Nc2ccc3c(c2)CCNC3=O)nc1N
InChIInChI=1S/C19H23N7O2/c1-19(2,3)17(21)26-16(28)13-9-23-18(25-14(13)20)24-11-4-5-12-10(8-11)6-7-22-15(12)27/h4-5,8-9H,6-7H2,1-3H3,(H,22,27)(H2,21,26,28)(H3,20,23,24,25)
InChIKeyIFLLKIXKRYZAII-UHFFFAOYSA-N
XLogP1.63
TPSA148.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 167516697
ethanol;ethyl 4-amino-2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carboxylate
CID 167516983
4-[[7-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67101887
tert-butyl 3-[[[4-[[(1S)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carbonyl]amino]carbamoyl]azetidine-1-carboxylate
CID 175589753
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 167517496
4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid
CID 167516948
6-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 175589770
6-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 134451454
1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone
CID 143902091
6-[[5-(methoxymethyl)-1,3-thiazol-2-yl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one
CID 138032216
4-[(2-tert-butyl-4-pyridinyl)amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 138554164
4-amino-2-[4-[[2-(methylamino)-2-oxoethyl]amino]anilino]pyrimidine-5-carboxamide
CID 66792158

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-amino-2,2-dimethylpropylidene)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-(1-amino-2,2-dimethylpropylidene)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide (CID 167517383) is 4-amino-N-(1-amino-2,2-dimethylpropylidene)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-(1-amino-2,2-dimethylpropylidene)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-(1-amino-2,2-dimethylpropylidene)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide is CC(C)(C)/C(N)=N/C(=O)c1cnc(Nc2ccc3c(c2)CCNC3=O)nc1N.
What is the InChIKey of 4-amino-N-(1-amino-2,2-dimethylpropylidene)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is IFLLKIXKRYZAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-19(2,3)17(21)26-16(28)13-9-23-18(25-14(13)20)24-11-4-5-12-10(8-11)6-7-22-15(12)27/h4-5,8-9H,6-7H2,1-3H3,(H,22,27)(H2,21,26,28)(H3,20,23,24,25).
What are the key properties of 4-amino-N-(1-amino-2,2-dimethylpropylidene)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide?
4-amino-N-(1-amino-2,2-dimethylpropylidene)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 381.44 g/mol, XLogP of 1.63, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-amino-2,2-dimethylpropylidene)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 167517383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).