4-N-(1H-indazol-4-yl)-2-N-[3-(2-methylpropylamino)sulfanylphenyl]pyrimidine-2,4-diamine

C21H23N7S — CID 143348184

IUPAC4-N-(1H-indazol-4-yl)-2-N-[3-(2-methylpropylamino)sulfanylphenyl]pyrimidine-2,4-diamine
SMILESCC(C)CNSc1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIInChI=1S/C21H23N7S/c1-14(2)12-24-29-16-6-3-5-15(11-16)25-21-22-10-9-20(27-21)26-18-7-4-8-19-17(18)13-23-28-19/h3-11,13-14,24H,12H2,1-2H3,(H,23,28)(H2,22,25,26,27)
InChIKeySQAGLECNGKMUEC-UHFFFAOYSA-N
MW405.53 g/mol
LogP5.09
Rot. Bonds8

About 4-N-(1H-indazol-4-yl)-2-N-[3-(2-methylpropylamino)sulfanylphenyl]pyrimidine-2,4-diamine

4-N-(1H-indazol-4-yl)-2-N-[3-(2-methylpropylamino)sulfanylphenyl]pyrimidine-2,4-diamine (PubChem CID 143348184) has the molecular formula C21H23N7S and a molecular weight of 405.53 g/mol. Its IUPAC name is 4-N-(1H-indazol-4-yl)-2-N-[3-(2-methylpropylamino)sulfanylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-4-yl)-2-N-[3-(2-methylpropylamino)sulfanylphenyl]pyrimidine-2,4-diamine
PubChem CID143348184
Molecular FormulaC21H23N7S
Molecular Weight405.53 g/mol
Exact Mass405.17
IUPAC Name4-N-(1H-indazol-4-yl)-2-N-[3-(2-methylpropylamino)sulfanylphenyl]pyrimidine-2,4-diamine
SMILESCC(C)CNSc1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIInChI=1S/C21H23N7S/c1-14(2)12-24-29-16-6-3-5-15(11-16)25-21-22-10-9-20(27-21)26-18-7-4-8-19-17(18)13-23-28-19/h3-11,13-14,24H,12H2,1-2H3,(H,23,28)(H2,22,25,26,27)
InChIKeySQAGLECNGKMUEC-UHFFFAOYSA-N
XLogP5.09
TPSA90.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.53
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-N-propan-2-yloxybenzenesulfonamide
CID 126962219
5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione
CID 126962213
4-N-(1H-indazol-4-yl)-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 126962220
acetaldehyde;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;ethane
CID 143348206
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
CID 52948082
2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
CID 126962194
S-[2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]thiohydroxylamine
CID 143015941
4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
CID 159370538
2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine
CID 25103278
4-N-(3-methylbutyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112900149
2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfanyl-2-methylpropan-1-ol
CID 53477345
2-N-(3,4-difluorophenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112883331

Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-4-yl)-2-N-[3-(2-methylpropylamino)sulfanylphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-4-yl)-2-N-[3-(2-methylpropylamino)sulfanylphenyl]pyrimidine-2,4-diamine (CID 143348184) is 4-N-(1H-indazol-4-yl)-2-N-[3-(2-methylpropylamino)sulfanylphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-4-yl)-2-N-[3-(2-methylpropylamino)sulfanylphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-4-yl)-2-N-[3-(2-methylpropylamino)sulfanylphenyl]pyrimidine-2,4-diamine is CC(C)CNSc1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1.
What is the InChIKey of 4-N-(1H-indazol-4-yl)-2-N-[3-(2-methylpropylamino)sulfanylphenyl]pyrimidine-2,4-diamine?
The InChIKey is SQAGLECNGKMUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7S/c1-14(2)12-24-29-16-6-3-5-15(11-16)25-21-22-10-9-20(27-21)26-18-7-4-8-19-17(18)13-23-28-19/h3-11,13-14,24H,12H2,1-2H3,(H,23,28)(H2,22,25,26,27).
What are the key properties of 4-N-(1H-indazol-4-yl)-2-N-[3-(2-methylpropylamino)sulfanylphenyl]pyrimidine-2,4-diamine?
4-N-(1H-indazol-4-yl)-2-N-[3-(2-methylpropylamino)sulfanylphenyl]pyrimidine-2,4-diamine has a molecular weight of 405.53 g/mol, XLogP of 5.09, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-4-yl)-2-N-[3-(2-methylpropylamino)sulfanylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143348184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).