6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-isoindole-1-carbonitrile

C15H10N6 — CID 161103654

IUPAC6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-isoindole-1-carbonitrile
SMILESN#CC1=NCc2ccc(Nc3ncnc4[nH]ccc34)cc21
InChIInChI=1S/C15H10N6/c16-6-13-12-5-10(2-1-9(12)7-18-13)21-15-11-3-4-17-14(11)19-8-20-15/h1-5,8H,7H2,(H2,17,19,20,21)
InChIKeyRVKYZTGQJVVDOE-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.53
Rot. Bonds2

About 6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-isoindole-1-carbonitrile

6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-isoindole-1-carbonitrile (PubChem CID 161103654) has the molecular formula C15H10N6 and a molecular weight of 274.29 g/mol. Its IUPAC name is 6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-isoindole-1-carbonitrile
PubChem CID161103654
Molecular FormulaC15H10N6
Molecular Weight274.29 g/mol
Exact Mass274.10
IUPAC Name6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-isoindole-1-carbonitrile
SMILESN#CC1=NCc2ccc(Nc3ncnc4[nH]ccc34)cc21
InChIInChI=1S/C15H10N6/c16-6-13-12-5-10(2-1-9(12)7-18-13)21-15-11-3-4-17-14(11)19-8-20-15/h1-5,8H,7H2,(H2,17,19,20,21)
InChIKeyRVKYZTGQJVVDOE-UHFFFAOYSA-N
XLogP2.53
TPSA89.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(trifluoromethyl)-1H-isoindol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 159429783
N-(2,3-dihydro-1H-inden-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10198864
N-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110875100
N-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174669328
6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-1,3-benzothiazol-2-one
CID 73442185
N-(6-propan-2-yloxy-1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 160896683
N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 175758651
N-(2,3,4-trifluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110875231
N-[4-(2,4-dichlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 166464576
3-(5-chloro-2-fluorophenyl)-6-cyclopropyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
CID 146299202
3-cyclohexyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrazol-1-yl]propanamide
CID 127046346
N-(5-chloro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69190382

Frequently Asked Questions

What is the IUPAC name of 6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-isoindole-1-carbonitrile?
The IUPAC name of 6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-isoindole-1-carbonitrile (CID 161103654) is 6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-isoindole-1-carbonitrile.
What is the SMILES notation for 6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-isoindole-1-carbonitrile?
The canonical SMILES for 6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-isoindole-1-carbonitrile is N#CC1=NCc2ccc(Nc3ncnc4[nH]ccc34)cc21.
What is the InChIKey of 6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-isoindole-1-carbonitrile?
The InChIKey is RVKYZTGQJVVDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6/c16-6-13-12-5-10(2-1-9(12)7-18-13)21-15-11-3-4-17-14(11)19-8-20-15/h1-5,8H,7H2,(H2,17,19,20,21).
What are the key properties of 6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-isoindole-1-carbonitrile?
6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-isoindole-1-carbonitrile has a molecular weight of 274.29 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-isoindole-1-carbonitrile is sourced from PubChem (CID 161103654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).