4-(cyclohexylamino)-2-[2-methoxy-4-(3-oxomorpholin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C24H27N7O3 — CID 155109123

IUPAC4-(cyclohexylamino)-2-[2-methoxy-4-(3-oxomorpholin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(N2CCOCC2=O)ccc1Nc1nc(NC2CCCCC2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C24H27N7O3/c1-33-19-11-17(31-9-10-34-14-20(31)32)7-8-18(19)28-24-29-22-21(15(12-25)13-26-22)23(30-24)27-16-5-3-2-4-6-16/h7-8,11,13,16H,2-6,9-10,14H2,1H3,(H3,26,27,28,29,30)
InChIKeyDTOAHYKOTDJNCI-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.69
Rot. Bonds6

About 4-(cyclohexylamino)-2-[2-methoxy-4-(3-oxomorpholin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(cyclohexylamino)-2-[2-methoxy-4-(3-oxomorpholin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 155109123) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-[2-methoxy-4-(3-oxomorpholin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-[2-methoxy-4-(3-oxomorpholin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID155109123
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name4-(cyclohexylamino)-2-[2-methoxy-4-(3-oxomorpholin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(N2CCOCC2=O)ccc1Nc1nc(NC2CCCCC2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C24H27N7O3/c1-33-19-11-17(31-9-10-34-14-20(31)32)7-8-18(19)28-24-29-22-21(15(12-25)13-26-22)23(30-24)27-16-5-3-2-4-6-16/h7-8,11,13,16H,2-6,9-10,14H2,1H3,(H3,26,27,28,29,30)
InChIKeyDTOAHYKOTDJNCI-UHFFFAOYSA-N
XLogP3.69
TPSA128.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-2-[2-methoxy-4-(3-oxomorpholin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(cyclohexylamino)-2-[2-methoxy-4-(3-oxomorpholin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 155109123) is 4-(cyclohexylamino)-2-[2-methoxy-4-(3-oxomorpholin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(cyclohexylamino)-2-[2-methoxy-4-(3-oxomorpholin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(cyclohexylamino)-2-[2-methoxy-4-(3-oxomorpholin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1cc(N2CCOCC2=O)ccc1Nc1nc(NC2CCCCC2)c2c(C#N)c[nH]c2n1.
What is the InChIKey of 4-(cyclohexylamino)-2-[2-methoxy-4-(3-oxomorpholin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is DTOAHYKOTDJNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-33-19-11-17(31-9-10-34-14-20(31)32)7-8-18(19)28-24-29-22-21(15(12-25)13-26-22)23(30-24)27-16-5-3-2-4-6-16/h7-8,11,13,16H,2-6,9-10,14H2,1H3,(H3,26,27,28,29,30).
What are the key properties of 4-(cyclohexylamino)-2-[2-methoxy-4-(3-oxomorpholin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(cyclohexylamino)-2-[2-methoxy-4-(3-oxomorpholin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 461.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-[2-methoxy-4-(3-oxomorpholin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155109123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).