(E)-2-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

C27H35N9O — CID 156807330

IUPAC(E)-2-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
SMILESC[C@H]1CC[C@@H](Nc2nc(Nc3cnn(C)c3)nc3[nH]cc(C4CC4)c23)CN1C(=O)/C(C#N)=C/C(C)(C)C
InChIInChI=1S/C27H35N9O/c1-16-6-9-19(15-36(16)25(37)18(11-28)10-27(2,3)4)31-24-22-21(17-7-8-17)13-29-23(22)33-26(34-24)32-20-12-30-35(5)14-20/h10,12-14,16-17,19H,6-9,15H2,1-5H3,(H3,29,31,32,33,34)/b18-10+/t16-,19+/m0/s1
InChIKeyHLNXMJNSFRSMPX-SCSGRABISA-N
MW501.64 g/mol
LogP4.60
Rot. Bonds6

About (E)-2-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

(E)-2-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (PubChem CID 156807330) has the molecular formula C27H35N9O and a molecular weight of 501.64 g/mol. Its IUPAC name is (E)-2-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
PubChem CID156807330
Molecular FormulaC27H35N9O
Molecular Weight501.64 g/mol
Exact Mass501.30
IUPAC Name(E)-2-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
SMILESC[C@H]1CC[C@@H](Nc2nc(Nc3cnn(C)c3)nc3[nH]cc(C4CC4)c23)CN1C(=O)/C(C#N)=C/C(C)(C)C
InChIInChI=1S/C27H35N9O/c1-16-6-9-19(15-36(16)25(37)18(11-28)10-27(2,3)4)31-24-22-21(17-7-8-17)13-29-23(22)33-26(34-24)32-20-12-30-35(5)14-20/h10,12-14,16-17,19H,6-9,15H2,1-5H3,(H3,29,31,32,33,34)/b18-10+/t16-,19+/m0/s1
InChIKeyHLNXMJNSFRSMPX-SCSGRABISA-N
XLogP4.60
TPSA127.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile with MolForge

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Launch Full Analysis

Related Compounds

(E)-but-2-enedioic acid;1-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 175845982
1-[(2S,5R)-5-[[5-cyclopropyl-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 156807320
5-cyclopropyl-4-N-[(3R,6S)-6-methyl-1-prop-2-enylpiperidin-3-yl]-2-N-[1-(trideuteriomethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 175716426
1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 155165991
1-[(2S,5R)-5-[[2-[(1-cyclopentylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 142615148
2-[(1-methylpyrazol-4-yl)amino]-4-[[1-prop-2-enoyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 89456678
1-[(3R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 156807395
1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 166666956
tert-butyl (3R)-3-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 156807329
1-[(2S,5R)-2-methyl-5-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177243128
1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 146343646
N-[(3R)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
CID 86679649

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The IUPAC name of (E)-2-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (CID 156807330) is (E)-2-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for (E)-2-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for (E)-2-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is C[C@H]1CC[C@@H](Nc2nc(Nc3cnn(C)c3)nc3[nH]cc(C4CC4)c23)CN1C(=O)/C(C#N)=C/C(C)(C)C.
What is the InChIKey of (E)-2-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The InChIKey is HLNXMJNSFRSMPX-SCSGRABISA-N. The full InChI is InChI=1S/C27H35N9O/c1-16-6-9-19(15-36(16)25(37)18(11-28)10-27(2,3)4)31-24-22-21(17-7-8-17)13-29-23(22)33-26(34-24)32-20-12-30-35(5)14-20/h10,12-14,16-17,19H,6-9,15H2,1-5H3,(H3,29,31,32,33,34)/b18-10+/t16-,19+/m0/s1.
What are the key properties of (E)-2-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
(E)-2-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile has a molecular weight of 501.64 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 156807330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).