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

C23H25N7O3 — CID 155118974

IUPAC2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(N2CCCC2=O)ccc1Nc1nc(NC2CCOCC2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C23H25N7O3/c1-32-18-11-16(30-8-2-3-19(30)31)4-5-17(18)27-23-28-21-20(14(12-24)13-25-21)22(29-23)26-15-6-9-33-10-7-15/h4-5,11,13,15H,2-3,6-10H2,1H3,(H3,25,26,27,28,29)
InChIKeyGWQWEYUZUSIHAO-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.30
Rot. Bonds6

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

2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 155118974) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID155118974
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(N2CCCC2=O)ccc1Nc1nc(NC2CCOCC2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C23H25N7O3/c1-32-18-11-16(30-8-2-3-19(30)31)4-5-17(18)27-23-28-21-20(14(12-24)13-25-21)22(29-23)26-15-6-9-33-10-7-15/h4-5,11,13,15H,2-3,6-10H2,1H3,(H3,25,26,27,28,29)
InChIKeyGWQWEYUZUSIHAO-UHFFFAOYSA-N
XLogP3.30
TPSA128.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Lx-7101
CID 56962369
(S)-3-(2-methyl-4-(5-methyl-7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperazine-1-carboxamido)phenyl dimethylcarbamate
CID 44543080
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
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
(2S)-N-(3-methoxyphenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 25187803
[3-[[4-(2-methoxyethoxymethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 44481840

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 155118974) is 2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1cc(N2CCCC2=O)ccc1Nc1nc(NC2CCOCC2)c2c(C#N)c[nH]c2n1.
What is the InChIKey of 2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is GWQWEYUZUSIHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-32-18-11-16(30-8-2-3-19(30)31)4-5-17(18)27-23-28-21-20(14(12-24)13-25-21)22(29-23)26-15-6-9-33-10-7-15/h4-5,11,13,15H,2-3,6-10H2,1H3,(H3,25,26,27,28,29).
What are the key properties of 2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 447.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155118974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).