(E)-2-[3-[[3-chloro-6-[(1-cyclopropylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

C23H25ClN10O — CID 155165978

IUPAC(E)-2-[3-[[3-chloro-6-[(1-cyclopropylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
SMILESN#C/C(=C\C1CC1)C(=O)N1CCCC(Nc2nc(Nc3cnn(C4CC4)c3)nc3n[nH]c(Cl)c23)C1
InChIInChI=1S/C23H25ClN10O/c24-19-18-20(27-15-2-1-7-33(11-15)22(35)14(9-25)8-13-3-4-13)29-23(30-21(18)32-31-19)28-16-10-26-34(12-16)17-5-6-17/h8,10,12-13,15,17H,1-7,11H2,(H3,27,28,29,30,31,32)/b14-8+
InChIKeyURHGDBZVVKBBMF-RIYZIHGNSA-N
MW492.98 g/mol
LogP3.54
Rot. Bonds7

About (E)-2-[3-[[3-chloro-6-[(1-cyclopropylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

(E)-2-[3-[[3-chloro-6-[(1-cyclopropylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (PubChem CID 155165978) has the molecular formula C23H25ClN10O and a molecular weight of 492.98 g/mol. Its IUPAC name is (E)-2-[3-[[3-chloro-6-[(1-cyclopropylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[3-[[3-chloro-6-[(1-cyclopropylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
PubChem CID155165978
Molecular FormulaC23H25ClN10O
Molecular Weight492.98 g/mol
Exact Mass492.19
IUPAC Name(E)-2-[3-[[3-chloro-6-[(1-cyclopropylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
SMILESN#C/C(=C\C1CC1)C(=O)N1CCCC(Nc2nc(Nc3cnn(C4CC4)c3)nc3n[nH]c(Cl)c23)C1
InChIInChI=1S/C23H25ClN10O/c24-19-18-20(27-15-2-1-7-33(11-15)22(35)14(9-25)8-13-3-4-13)29-23(30-21(18)32-31-19)28-16-10-26-34(12-16)17-5-6-17/h8,10,12-13,15,17H,1-7,11H2,(H3,27,28,29,30,31,32)/b14-8+
InChIKeyURHGDBZVVKBBMF-RIYZIHGNSA-N
XLogP3.54
TPSA140.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.98
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[[3-chloro-6-[(1-cyclopropylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile with MolForge

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Related Compounds

(E)-2-[3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 155166100
(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
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
N-[4-(cyclopentylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]formamide
CID 155126836
(E)-3-cyclopropyl-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile
CID 118635900
3-chloro-N-(1-cyclopropylpyrazol-4-yl)-4-piperidin-3-yloxy-2H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 155165996
(3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 175053268
1-[3-[[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 155166055
1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470505
1-[(3R)-3-[[2-[(1-propan-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470531
N-[4-[4-amino-6-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 123508956
tert-butyl (3R)-3-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 155668460

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-[[3-chloro-6-[(1-cyclopropylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
The IUPAC name of (E)-2-[3-[[3-chloro-6-[(1-cyclopropylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (CID 155165978) is (E)-2-[3-[[3-chloro-6-[(1-cyclopropylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.
What is the SMILES notation for (E)-2-[3-[[3-chloro-6-[(1-cyclopropylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
The canonical SMILES for (E)-2-[3-[[3-chloro-6-[(1-cyclopropylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is N#C/C(=C\C1CC1)C(=O)N1CCCC(Nc2nc(Nc3cnn(C4CC4)c3)nc3n[nH]c(Cl)c23)C1.
What is the InChIKey of (E)-2-[3-[[3-chloro-6-[(1-cyclopropylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
The InChIKey is URHGDBZVVKBBMF-RIYZIHGNSA-N. The full InChI is InChI=1S/C23H25ClN10O/c24-19-18-20(27-15-2-1-7-33(11-15)22(35)14(9-25)8-13-3-4-13)29-23(30-21(18)32-31-19)28-16-10-26-34(12-16)17-5-6-17/h8,10,12-13,15,17H,1-7,11H2,(H3,27,28,29,30,31,32)/b14-8+.
What are the key properties of (E)-2-[3-[[3-chloro-6-[(1-cyclopropylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
(E)-2-[3-[[3-chloro-6-[(1-cyclopropylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile has a molecular weight of 492.98 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-[[3-chloro-6-[(1-cyclopropylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is sourced from PubChem (CID 155165978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).