2-[(6-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C18H16ClN7O — CID 150100537

IUPAC2-[(6-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCNc1nc(Nc2cc3c(cc2Cl)C(=O)N(C)C3)nc2[nH]cc(C#N)c12
InChIInChI=1S/C18H16ClN7O/c1-3-21-15-14-10(6-20)7-22-16(14)25-18(24-15)23-13-4-9-8-26(2)17(27)11(9)5-12(13)19/h4-5,7H,3,8H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyDVDKFQCQCSSXMF-UHFFFAOYSA-N
MW381.83 g/mol
LogP3.24
Rot. Bonds4

About 2-[(6-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-[(6-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 150100537) has the molecular formula C18H16ClN7O and a molecular weight of 381.83 g/mol. Its IUPAC name is 2-[(6-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(6-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID150100537
Molecular FormulaC18H16ClN7O
Molecular Weight381.83 g/mol
Exact Mass381.11
IUPAC Name2-[(6-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCNc1nc(Nc2cc3c(cc2Cl)C(=O)N(C)C3)nc2[nH]cc(C#N)c12
InChIInChI=1S/C18H16ClN7O/c1-3-21-15-14-10(6-20)7-22-16(14)25-18(24-15)23-13-4-9-8-26(2)17(27)11(9)5-12(13)19/h4-5,7H,3,8H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyDVDKFQCQCSSXMF-UHFFFAOYSA-N
XLogP3.24
TPSA109.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.83
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(6-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 150100537) is 2-[(6-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(6-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(6-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CCNc1nc(Nc2cc3c(cc2Cl)C(=O)N(C)C3)nc2[nH]cc(C#N)c12.
What is the InChIKey of 2-[(6-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is DVDKFQCQCSSXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O/c1-3-21-15-14-10(6-20)7-22-16(14)25-18(24-15)23-13-4-9-8-26(2)17(27)11(9)5-12(13)19/h4-5,7H,3,8H2,1-2H3,(H3,21,22,23,24,25).
What are the key properties of 2-[(6-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2-[(6-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 381.83 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 150100537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).