N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide

C28H24FN5O2 — CID 164887528

IUPACN-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
SMILESC=CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccccc5)c(F)c4)c23)CC1
InChIInChI=1S/C28H24FN5O2/c1-2-24(35)34-12-10-18(11-13-34)22-16-30-27-25(22)26(32-17-33-27)20-8-9-21(23(29)14-20)15-31-28(36)19-6-4-3-5-7-19/h2-10,14,16-17H,1,11-13,15H2,(H,31,36)(H,30,32,33)
InChIKeyMLZFQUIEECNEMP-UHFFFAOYSA-N
MW481.53 g/mol
LogP4.50
Rot. Bonds6

About N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide

N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide (PubChem CID 164887528) has the molecular formula C28H24FN5O2 and a molecular weight of 481.53 g/mol. Its IUPAC name is N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
PubChem CID164887528
Molecular FormulaC28H24FN5O2
Molecular Weight481.53 g/mol
Exact Mass481.19
IUPAC NameN-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
SMILESC=CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccccc5)c(F)c4)c23)CC1
InChIInChI=1S/C28H24FN5O2/c1-2-24(35)34-12-10-18(11-13-34)22-16-30-27-25(22)26(32-17-33-27)20-8-9-21(23(29)14-20)15-31-28(36)19-6-4-3-5-7-19/h2-10,14,16-17H,1,11-13,15H2,(H,31,36)(H,30,32,33)
InChIKeyMLZFQUIEECNEMP-UHFFFAOYSA-N
XLogP4.50
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11507964
PF-Akt400
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2-((2-((2-Methyl-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218593
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
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CID 5288461
4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
CID 72201774
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CID 134451950
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CID 46838190
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CID 69183822
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CID 135198087

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide?
The IUPAC name of N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide (CID 164887528) is N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide is C=CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccccc5)c(F)c4)c23)CC1.
What is the InChIKey of N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide?
The InChIKey is MLZFQUIEECNEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O2/c1-2-24(35)34-12-10-18(11-13-34)22-16-30-27-25(22)26(32-17-33-27)20-8-9-21(23(29)14-20)15-31-28(36)19-6-4-3-5-7-19/h2-10,14,16-17H,1,11-13,15H2,(H,31,36)(H,30,32,33).
What are the key properties of N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide?
N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide has a molecular weight of 481.53 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 164887528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).