4-(cyclohexylamino)-2-[2-ethoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C25H29N7O2 — CID 155109126

IUPAC4-(cyclohexylamino)-2-[2-ethoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCOc1cc(N2CCCC2=O)ccc1Nc1nc(NC2CCCCC2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C25H29N7O2/c1-2-34-20-13-18(32-12-6-9-21(32)33)10-11-19(20)29-25-30-23-22(16(14-26)15-27-23)24(31-25)28-17-7-4-3-5-8-17/h10-11,13,15,17H,2-9,12H2,1H3,(H3,27,28,29,30,31)
InChIKeyODLRZUVVNBKHMA-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.84
Rot. Bonds7

About 4-(cyclohexylamino)-2-[2-ethoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(cyclohexylamino)-2-[2-ethoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 155109126) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-[2-ethoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-[2-ethoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID155109126
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name4-(cyclohexylamino)-2-[2-ethoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCCOc1cc(N2CCCC2=O)ccc1Nc1nc(NC2CCCCC2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C25H29N7O2/c1-2-34-20-13-18(32-12-6-9-21(32)33)10-11-19(20)29-25-30-23-22(16(14-26)15-27-23)24(31-25)28-17-7-4-3-5-8-17/h10-11,13,15,17H,2-9,12H2,1H3,(H3,27,28,29,30,31)
InChIKeyODLRZUVVNBKHMA-UHFFFAOYSA-N
XLogP4.84
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Lx-7101
CID 56962369
6-(2-Methoxyethoxy)-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
CID 59442302
2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155109148
4-(Cyclohexylamino)-2-[[2-methoxy-4-(2-oxo-1-pyrrolidinyl)phenyl]amino]-7H-pyrrolo[2,3-D]pyrimidine-5-carbonitrile
CID 155118903
4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155118973
3-[[[4-[(Dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidinyl]carbonyl]amino]phenyl N,N-dimethylcarbamate
CID 57920205
N-(3-(2-(4-(4-methylpiperazin-1-yl)phenylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl)acrylamide
CID 72950786
2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155118974
methyl 2-[3-[[4-[(dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenoxy]acetate
CID 122189156
N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 155530459
1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-phenoxyphenyl)piperidine-4-carboxamide
CID 11589985
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CID 25187803

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-2-[2-ethoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(cyclohexylamino)-2-[2-ethoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 155109126) is 4-(cyclohexylamino)-2-[2-ethoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(cyclohexylamino)-2-[2-ethoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(cyclohexylamino)-2-[2-ethoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CCOc1cc(N2CCCC2=O)ccc1Nc1nc(NC2CCCCC2)c2c(C#N)c[nH]c2n1.
What is the InChIKey of 4-(cyclohexylamino)-2-[2-ethoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is ODLRZUVVNBKHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-2-34-20-13-18(32-12-6-9-21(32)33)10-11-19(20)29-25-30-23-22(16(14-26)15-27-23)24(31-25)28-17-7-4-3-5-8-17/h10-11,13,15,17H,2-9,12H2,1H3,(H3,27,28,29,30,31).
What are the key properties of 4-(cyclohexylamino)-2-[2-ethoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(cyclohexylamino)-2-[2-ethoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 459.55 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-[2-ethoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155109126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).