N-[6-(aziridin-1-yl)-3-pyridinyl]-4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine

C20H20N6O2S — CID 10136144

IUPACN-[6-(aziridin-1-yl)-3-pyridinyl]-4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc2c(c1)CCN2c1ccnc(Nc2ccc(N3CC3)nc2)n1
InChIInChI=1S/C20H20N6O2S/c1-29(27,28)16-3-4-17-14(12-16)7-9-26(17)19-6-8-21-20(24-19)23-15-2-5-18(22-13-15)25-10-11-25/h2-6,8,12-13H,7,9-11H2,1H3,(H,21,23,24)
InChIKeyFOWBPNSSYZXREA-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.53
Rot. Bonds5

About N-[6-(aziridin-1-yl)-3-pyridinyl]-4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine

N-[6-(aziridin-1-yl)-3-pyridinyl]-4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine (PubChem CID 10136144) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is N-[6-(aziridin-1-yl)-3-pyridinyl]-4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[6-(aziridin-1-yl)-3-pyridinyl]-4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine
PubChem CID10136144
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC NameN-[6-(aziridin-1-yl)-3-pyridinyl]-4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc2c(c1)CCN2c1ccnc(Nc2ccc(N3CC3)nc2)n1
InChIInChI=1S/C20H20N6O2S/c1-29(27,28)16-3-4-17-14(12-16)7-9-26(17)19-6-8-21-20(24-19)23-15-2-5-18(22-13-15)25-10-11-25/h2-6,8,12-13H,7,9-11H2,1H3,(H,21,23,24)
InChIKeyFOWBPNSSYZXREA-UHFFFAOYSA-N
XLogP2.53
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Pyrrolopyrimidine 20
CID 23646632
Pyrrolopyrimidine 23
CID 23646635
N-(cyclopropylmethyl)-4-[7-[(dimethylamino)methyl]-2-(3-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
CID 145949251
2-[4-(Benzylsulphonyl)anilino]-4-(1-isopropyl-2-methylimidazol-5-yl)pyrimidine
CID 44589042
4-amino-6-[[(1S)-1-[6-fluoro-3-(3-methylsulfonylphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 53482519
4-[6-(5-Methanesulfonyl-2,3-dihydro-indol-1-yl)-pyrimidin-4-ylamino]-piperidine-1-carboxylic acid tert-butyl ester
CID 58074125
4-amino-6-[[(1S)-1-[6-fluoro-3-(2-methylsulfonylphenyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 58459379
N-(2-methyl-4-pyridinyl)-5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59186216
2-{3-[(3-Methylpiperidin-1-yl)sulfonyl]phenyl}imidazo[1,2-a]pyrimidine
CID 664590
1-(4-octylpyrimidin-2-yl)-N-phenyl-2,3-dihydro-1H-indole-5-sulfonamide
CID 44298497
1-(4-hexylpyrimidin-2-yl)-N-phenyl-2,3-dihydro-1H-indole-5-sulfonamide
CID 44298515
1-(5-hexylpyridin-2-yl)-N-phenyl-2,3-dihydro-1H-indole-5-sulfonamide
CID 44298843

Frequently Asked Questions

What is the IUPAC name of N-[6-(aziridin-1-yl)-3-pyridinyl]-4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine?
The IUPAC name of N-[6-(aziridin-1-yl)-3-pyridinyl]-4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine (CID 10136144) is N-[6-(aziridin-1-yl)-3-pyridinyl]-4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[6-(aziridin-1-yl)-3-pyridinyl]-4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-[6-(aziridin-1-yl)-3-pyridinyl]-4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine is CS(=O)(=O)c1ccc2c(c1)CCN2c1ccnc(Nc2ccc(N3CC3)nc2)n1.
What is the InChIKey of N-[6-(aziridin-1-yl)-3-pyridinyl]-4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine?
The InChIKey is FOWBPNSSYZXREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-29(27,28)16-3-4-17-14(12-16)7-9-26(17)19-6-8-21-20(24-19)23-15-2-5-18(22-13-15)25-10-11-25/h2-6,8,12-13H,7,9-11H2,1H3,(H,21,23,24).
What are the key properties of N-[6-(aziridin-1-yl)-3-pyridinyl]-4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine?
N-[6-(aziridin-1-yl)-3-pyridinyl]-4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine has a molecular weight of 408.49 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(aziridin-1-yl)-3-pyridinyl]-4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 10136144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).