1-[4-[[4-(cyclohexylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one

C24H27F3N6O2 — CID 155109171

IUPAC1-[4-[[4-(cyclohexylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one
SMILESCOc1cc(N2CCCC2=O)ccc1Nc1nc(NC2CCCCC2)c2c(C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C24H27F3N6O2/c1-35-18-12-15(33-11-5-8-19(33)34)9-10-17(18)30-23-31-21-20(16(13-28-21)24(25,26)27)22(32-23)29-14-6-3-2-4-7-14/h9-10,12-14H,2-8,11H2,1H3,(H3,28,29,30,31,32)
InChIKeyJSCWJGQXNCKWHM-UHFFFAOYSA-N
MW488.51 g/mol
LogP5.60
Rot. Bonds6

About 1-[4-[[4-(cyclohexylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one

1-[4-[[4-(cyclohexylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one (PubChem CID 155109171) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 1-[4-[[4-(cyclohexylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[[4-(cyclohexylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one
PubChem CID155109171
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Name1-[4-[[4-(cyclohexylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one
SMILESCOc1cc(N2CCCC2=O)ccc1Nc1nc(NC2CCCCC2)c2c(C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C24H27F3N6O2/c1-35-18-12-15(33-11-5-8-19(33)34)9-10-17(18)30-23-31-21-20(16(13-28-21)24(25,26)27)22(32-23)29-14-6-3-2-4-7-14/h9-10,12-14H,2-8,11H2,1H3,(H3,28,29,30,31,32)
InChIKeyJSCWJGQXNCKWHM-UHFFFAOYSA-N
XLogP5.60
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-(cyclohexylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(cyclohexylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[[4-(cyclohexylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one (CID 155109171) is 1-[4-[[4-(cyclohexylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[[4-(cyclohexylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[[4-(cyclohexylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one is COc1cc(N2CCCC2=O)ccc1Nc1nc(NC2CCCCC2)c2c(C(F)(F)F)c[nH]c2n1.
What is the InChIKey of 1-[4-[[4-(cyclohexylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one?
The InChIKey is JSCWJGQXNCKWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-35-18-12-15(33-11-5-8-19(33)34)9-10-17(18)30-23-31-21-20(16(13-28-21)24(25,26)27)22(32-23)29-14-6-3-2-4-7-14/h9-10,12-14H,2-8,11H2,1H3,(H3,28,29,30,31,32).
What are the key properties of 1-[4-[[4-(cyclohexylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one?
1-[4-[[4-(cyclohexylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one has a molecular weight of 488.51 g/mol, XLogP of 5.60, 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)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one is sourced from PubChem (CID 155109171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).