(E)-2-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

C23H25ClN8OS — CID 155166004

IUPAC(E)-2-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
SMILESCCn1cc(Nc2nc(SC3CCCN(C(=O)/C(C#N)=C/C4CC4)C3)c3c(Cl)c[nH]c3n2)cn1
InChIInChI=1S/C23H25ClN8OS/c1-2-32-12-16(10-27-32)28-23-29-20-19(18(24)11-26-20)21(30-23)34-17-4-3-7-31(13-17)22(33)15(9-25)8-14-5-6-14/h8,10-12,14,17H,2-7,13H2,1H3,(H2,26,28,29,30)/b15-8+
InChIKeyGEJPAHVUBAZXIB-OVCLIPMQSA-N
MW497.03 g/mol
LogP4.51
Rot. Bonds7

About (E)-2-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

(E)-2-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (PubChem CID 155166004) has the molecular formula C23H25ClN8OS and a molecular weight of 497.03 g/mol. Its IUPAC name is (E)-2-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
PubChem CID155166004
Molecular FormulaC23H25ClN8OS
Molecular Weight497.03 g/mol
Exact Mass496.16
IUPAC Name(E)-2-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
SMILESCCn1cc(Nc2nc(SC3CCCN(C(=O)/C(C#N)=C/C4CC4)C3)c3c(Cl)c[nH]c3n2)cn1
InChIInChI=1S/C23H25ClN8OS/c1-2-32-12-16(10-27-32)28-23-29-20-19(18(24)11-26-20)21(30-23)34-17-4-3-7-31(13-17)22(33)15(9-25)8-14-5-6-14/h8,10-12,14,17H,2-7,13H2,1H3,(H2,26,28,29,30)/b15-8+
InChIKeyGEJPAHVUBAZXIB-OVCLIPMQSA-N
XLogP4.51
TPSA115.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.03
LogP ≤ 54.51
H-Bond Donors ≤ 52
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-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile with MolForge

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Related Compounds

US10961247, Ex. No. 85
CID 141724949
US10961247, Ex. No. 182
CID 141725030
US10961247, Ex. No. 178
CID 141724904
US10961247, Ex. No. 62
CID 141724946
US10961247, Ex. No. 173
CID 141724951
US10961247, Ex. No. 177
CID 141724990
US10961247, Ex. No. 174
CID 141725037
US10961247, Ex. No. 63
CID 141725068
US10961247, Ex. No. 104
CID 141725069
US10961247, Ex. No. 37
CID 141725083
US10961247, Ex. No. 69
CID 141725120
US10961247, Ex. No. 171
CID 141725142

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
The IUPAC name of (E)-2-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (CID 155166004) is (E)-2-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.
What is the SMILES notation for (E)-2-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
The canonical SMILES for (E)-2-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is CCn1cc(Nc2nc(SC3CCCN(C(=O)/C(C#N)=C/C4CC4)C3)c3c(Cl)c[nH]c3n2)cn1.
What is the InChIKey of (E)-2-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
The InChIKey is GEJPAHVUBAZXIB-OVCLIPMQSA-N. The full InChI is InChI=1S/C23H25ClN8OS/c1-2-32-12-16(10-27-32)28-23-29-20-19(18(24)11-26-20)21(30-23)34-17-4-3-7-31(13-17)22(33)15(9-25)8-14-5-6-14/h8,10-12,14,17H,2-7,13H2,1H3,(H2,26,28,29,30)/b15-8+.
What are the key properties of (E)-2-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
(E)-2-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile has a molecular weight of 497.03 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is sourced from PubChem (CID 155166004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).