(E)-2-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

C24H23N9O — CID 155521857

IUPAC(E)-2-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
SMILESN#C/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)C1
InChIInChI=1S/C24H23N9O/c25-10-16(8-14-3-4-14)24(34)32-7-1-2-18(12-32)33-23-19(21(26)29-13-30-23)20(31-33)17-9-15-5-6-27-22(15)28-11-17/h5-6,8-9,11,13-14,18H,1-4,7,12H2,(H,27,28)(H2,26,29,30)/b16-8+/t18-/m1/s1
InChIKeyHFBFHYNLEWMUCY-XSZFBFBBSA-N
MW453.51 g/mol
LogP2.98
Rot. Bonds4

About (E)-2-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

(E)-2-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (PubChem CID 155521857) has the molecular formula C24H23N9O and a molecular weight of 453.51 g/mol. Its IUPAC name is (E)-2-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
PubChem CID155521857
Molecular FormulaC24H23N9O
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Name(E)-2-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
SMILESN#C/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)C1
InChIInChI=1S/C24H23N9O/c25-10-16(8-14-3-4-14)24(34)32-7-1-2-18(12-32)33-23-19(21(26)29-13-30-23)20(31-33)17-9-15-5-6-27-22(15)28-11-17/h5-6,8-9,11,13-14,18H,1-4,7,12H2,(H,27,28)(H2,26,29,30)/b16-8+/t18-/m1/s1
InChIKeyHFBFHYNLEWMUCY-XSZFBFBBSA-N
XLogP2.98
TPSA142.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.98
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-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile with MolForge

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Related Compounds

(E)-2-[(3R)-3-[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 90002429
2-[3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 175373048
1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71043207
1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;ethane;molecular hydrogen
CID 144956285
2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-piperidin-4-ylprop-2-enenitrile
CID 140635798
(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-piperidin-3-ylprop-2-enenitrile
CID 90002000
2-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enenitrile
CID 175242784
(Z)-2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-piperidin-3-ylprop-2-enenitrile
CID 71471623
(Z)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-piperidin-3-ylprop-2-enenitrile
CID 71471835
(E)-2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-piperidin-3-ylprop-2-enenitrile
CID 90002503
(E)-2-[(3S)-3-[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enamide
CID 71015179
2-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 71014105

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
The IUPAC name of (E)-2-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (CID 155521857) is (E)-2-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.
What is the SMILES notation for (E)-2-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
The canonical SMILES for (E)-2-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)C1.
What is the InChIKey of (E)-2-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
The InChIKey is HFBFHYNLEWMUCY-XSZFBFBBSA-N. The full InChI is InChI=1S/C24H23N9O/c25-10-16(8-14-3-4-14)24(34)32-7-1-2-18(12-32)33-23-19(21(26)29-13-30-23)20(31-33)17-9-15-5-6-27-22(15)28-11-17/h5-6,8-9,11,13-14,18H,1-4,7,12H2,(H,27,28)(H2,26,29,30)/b16-8+/t18-/m1/s1.
What are the key properties of (E)-2-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
(E)-2-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile has a molecular weight of 453.51 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is sourced from PubChem (CID 155521857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).