[(E)-2-[4-[3-fluoro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]-3-iminoprop-1-enyl]-methylazanium

C29H30FN8O2+ — CID 170746731

IUPAC[(E)-2-[4-[3-fluoro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(=C\[NH2+]C)c1cc(Oc2ccc(Nc3ncnc4[nH]cc(C5CCN(C(=O)C=C)CC5)c34)c(F)c2)ccn1
InChIInChI=1S/C29H29FN8O2/c1-3-26(39)38-10-7-18(8-11-38)22-16-34-28-27(22)29(36-17-35-28)37-24-5-4-20(12-23(24)30)40-21-6-9-33-25(13-21)19(14-31)15-32-2/h3-6,9,12-18,31-32H,1,7-8,10-11H2,2H3,(H2,34,35,36,37)/p+1/b19-15+,31-14+
InChIKeyVHPZDDAVRKPYCS-CBHSASPASA-O
MW541.61 g/mol
LogP4.10
Rot. Bonds9

About [(E)-2-[4-[3-fluoro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]-3-iminoprop-1-enyl]-methylazanium

[(E)-2-[4-[3-fluoro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]-3-iminoprop-1-enyl]-methylazanium (PubChem CID 170746731) has the molecular formula C29H30FN8O2+ and a molecular weight of 541.61 g/mol. Its IUPAC name is [(E)-2-[4-[3-fluoro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]-3-iminoprop-1-enyl]-methylazanium.

Molecular Properties

Compound Name[(E)-2-[4-[3-fluoro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]-3-iminoprop-1-enyl]-methylazanium
PubChem CID170746731
Molecular FormulaC29H30FN8O2+
Molecular Weight541.61 g/mol
Exact Mass541.25
IUPAC Name[(E)-2-[4-[3-fluoro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(=C\[NH2+]C)c1cc(Oc2ccc(Nc3ncnc4[nH]cc(C5CCN(C(=O)C=C)CC5)c34)c(F)c2)ccn1
InChIInChI=1S/C29H29FN8O2/c1-3-26(39)38-10-7-18(8-11-38)22-16-34-28-27(22)29(36-17-35-28)37-24-5-4-20(12-23(24)30)40-21-6-9-33-25(13-21)19(14-31)15-32-2/h3-6,9,12-18,31-32H,1,7-8,10-11H2,2H3,(H2,34,35,36,37)/p+1/b19-15+,31-14+
InChIKeyVHPZDDAVRKPYCS-CBHSASPASA-O
XLogP4.10
TPSA136.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-2-[4-[3-fluoro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]-3-iminoprop-1-enyl]-methylazanium with MolForge

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Related Compounds

1-[4-[4-[2-fluoro-4-[[2-[(1-methylcyclopropyl)amino]-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 170746440
1-[4-[4-[2-fluoro-4-[[2-(pyridin-3-ylamino)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 170746812
1-[4-[4-[4-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]oxy-2-fluoroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 170746657
N-[4-[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 170746905
1-[4-[4-[3-chloro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 170931579
1-[4-[4-[4-[(E)-3-amino-2-methanimidoylbut-2-enoxy]-3-chloroanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 170746866
1-[4-[3-fluoro-4-[[3-(1-prop-2-enoylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidine-3-carbonitrile
CID 170746647
1-[4-[4-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 170931468
1-[4-[4-[4-[(E)-1-amino-3-[(4-methyl-2-pyridinyl)methylimino]prop-1-enoxy]-2-fluoroanilino]thieno[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 170746710
N-[4-[4-[[6-amino-5-(1-prop-2-enoylpiperidine-4-carboximidoyl)pyrimidin-4-yl]amino]-3-fluorophenoxy]-2-pyridinyl]-2,2-dimethylpropanamide
CID 170746701
1-[4-[4-amino-6-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]pyrimidine-5-carboximidoyl]piperidin-1-yl]prop-2-en-1-one
CID 170746720
1-[4-[[4-[4-[[2-(4-aminopiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 164870138

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[4-[3-fluoro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]-3-iminoprop-1-enyl]-methylazanium?
The IUPAC name of [(E)-2-[4-[3-fluoro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]-3-iminoprop-1-enyl]-methylazanium (CID 170746731) is [(E)-2-[4-[3-fluoro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]-3-iminoprop-1-enyl]-methylazanium.
What is the SMILES notation for [(E)-2-[4-[3-fluoro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]-3-iminoprop-1-enyl]-methylazanium?
The canonical SMILES for [(E)-2-[4-[3-fluoro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]-3-iminoprop-1-enyl]-methylazanium is [H]/N=C/C(=C\[NH2+]C)c1cc(Oc2ccc(Nc3ncnc4[nH]cc(C5CCN(C(=O)C=C)CC5)c34)c(F)c2)ccn1.
What is the InChIKey of [(E)-2-[4-[3-fluoro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]-3-iminoprop-1-enyl]-methylazanium?
The InChIKey is VHPZDDAVRKPYCS-CBHSASPASA-O. The full InChI is InChI=1S/C29H29FN8O2/c1-3-26(39)38-10-7-18(8-11-38)22-16-34-28-27(22)29(36-17-35-28)37-24-5-4-20(12-23(24)30)40-21-6-9-33-25(13-21)19(14-31)15-32-2/h3-6,9,12-18,31-32H,1,7-8,10-11H2,2H3,(H2,34,35,36,37)/p+1/b19-15+,31-14+.
What are the key properties of [(E)-2-[4-[3-fluoro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]-3-iminoprop-1-enyl]-methylazanium?
[(E)-2-[4-[3-fluoro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]-3-iminoprop-1-enyl]-methylazanium has a molecular weight of 541.61 g/mol, XLogP of 4.10, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[4-[3-fluoro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]-3-iminoprop-1-enyl]-methylazanium is sourced from PubChem (CID 170746731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).