2,5-dichloro-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C15H13Cl2N5S — CID 167014555

IUPAC2,5-dichloro-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCSN1CCc2cccc(Nc3nc(Cl)nc4[nH]cc(Cl)c34)c21
InChIInChI=1S/C15H13Cl2N5S/c1-23-22-6-5-8-3-2-4-10(12(8)22)19-14-11-9(16)7-18-13(11)20-15(17)21-14/h2-4,7H,5-6H2,1H3,(H2,18,19,20,21)
InChIKeyHBVFZFMAMPHJND-UHFFFAOYSA-N
MW366.28 g/mol
LogP4.65
Rot. Bonds3

About 2,5-dichloro-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

2,5-dichloro-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 167014555) has the molecular formula C15H13Cl2N5S and a molecular weight of 366.28 g/mol. Its IUPAC name is 2,5-dichloro-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2,5-dichloro-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID167014555
Molecular FormulaC15H13Cl2N5S
Molecular Weight366.28 g/mol
Exact Mass365.03
IUPAC Name2,5-dichloro-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCSN1CCc2cccc(Nc3nc(Cl)nc4[nH]cc(Cl)c34)c21
InChIInChI=1S/C15H13Cl2N5S/c1-23-22-6-5-8-3-2-4-10(12(8)22)19-14-11-9(16)7-18-13(11)20-15(17)21-14/h2-4,7H,5-6H2,1H3,(H2,18,19,20,21)
InChIKeyHBVFZFMAMPHJND-UHFFFAOYSA-N
XLogP4.65
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014300
5-chloro-2-N-[2-methoxy-4-[4-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014715
2,5-dichloro-4-methoxy-7H-pyrrolo[2,3-d]pyrimidine
CID 135374250
(3S,4R)-3-[(2,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-fluoropiperidine-1-carboxylic acid
CID 155250713
5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167134366
[5-[[5-chloro-4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
CID 155287620
3,6-dichloro-N-(2-methylsulfanylphenyl)-1,2,4-triazin-5-amine
CID 107645664
2-N-[(6aS,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164550658
2-N-[(4aR)-3-cyclopropyl-9-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164550608
5-chloro-N-(2-methylphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 82066158
N-[2-[[5-chloro-2-[3-[3-[ethyl(methyl)amino]propoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 167134281
N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2'-fluoro-1-methylsulfonylspiro[2H-indole-3,1'-cyclobutane]-7-amine
CID 170335268

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2,5-dichloro-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 167014555) is 2,5-dichloro-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2,5-dichloro-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2,5-dichloro-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CSN1CCc2cccc(Nc3nc(Cl)nc4[nH]cc(Cl)c34)c21.
What is the InChIKey of 2,5-dichloro-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HBVFZFMAMPHJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N5S/c1-23-22-6-5-8-3-2-4-10(12(8)22)19-14-11-9(16)7-18-13(11)20-15(17)21-14/h2-4,7H,5-6H2,1H3,(H2,18,19,20,21).
What are the key properties of 2,5-dichloro-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
2,5-dichloro-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 366.28 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167014555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).