1-[4-[[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one

C23H28N6O2 — CID 155118890

IUPAC1-[4-[[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one
SMILESCOc1cc(N2CCCC2=O)ccc1Nc1nc(NC2CCCCC2)c2cc[nH]c2n1
InChIInChI=1S/C23H28N6O2/c1-31-19-14-16(29-13-5-8-20(29)30)9-10-18(19)26-23-27-21-17(11-12-24-21)22(28-23)25-15-6-3-2-4-7-15/h9-12,14-15H,2-8,13H2,1H3,(H3,24,25,26,27,28)
InChIKeyWBFMYHGKAKDXMX-UHFFFAOYSA-N
MW420.52 g/mol
LogP4.58
Rot. Bonds6

About 1-[4-[[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one

1-[4-[[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one (PubChem CID 155118890) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[4-[[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one
PubChem CID155118890
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name1-[4-[[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one
SMILESCOc1cc(N2CCCC2=O)ccc1Nc1nc(NC2CCCCC2)c2cc[nH]c2n1
InChIInChI=1S/C23H28N6O2/c1-31-19-14-16(29-13-5-8-20(29)30)9-10-18(19)26-23-27-21-17(11-12-24-21)22(28-23)25-15-6-3-2-4-7-15/h9-12,14-15H,2-8,13H2,1H3,(H3,24,25,26,27,28)
InChIKeyWBFMYHGKAKDXMX-UHFFFAOYSA-N
XLogP4.58
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one (CID 155118890) is 1-[4-[[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one is COc1cc(N2CCCC2=O)ccc1Nc1nc(NC2CCCCC2)c2cc[nH]c2n1.
What is the InChIKey of 1-[4-[[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one?
The InChIKey is WBFMYHGKAKDXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-31-19-14-16(29-13-5-8-20(29)30)9-10-18(19)26-23-27-21-17(11-12-24-21)22(28-23)25-15-6-3-2-4-7-15/h9-12,14-15H,2-8,13H2,1H3,(H3,24,25,26,27,28).
What are the key properties of 1-[4-[[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one?
1-[4-[[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one has a molecular weight of 420.52 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one is sourced from PubChem (CID 155118890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).