4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide

C31H30FN5O2 — CID 162644901

IUPAC4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
SMILESC=CC(=O)N1CCC(c2c[nH]c3ncnc(-c4cc(F)cc(NC(=O)c5ccc(C6CC6)cc5)c4C)c23)CC1
InChIInChI=1S/C31H30FN5O2/c1-3-27(38)37-12-10-21(11-13-37)25-16-33-30-28(25)29(34-17-35-30)24-14-23(32)15-26(18(24)2)36-31(39)22-8-6-20(7-9-22)19-4-5-19/h3,6-9,14-17,19,21H,1,4-5,10-13H2,2H3,(H,36,39)(H,33,34,35)
InChIKeyGAPQALFNYGEEFQ-UHFFFAOYSA-N
MW523.61 g/mol
LogP6.09
Rot. Bonds6

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

4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide (PubChem CID 162644901) has the molecular formula C31H30FN5O2 and a molecular weight of 523.61 g/mol. Its IUPAC name is 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
PubChem CID162644901
Molecular FormulaC31H30FN5O2
Molecular Weight523.61 g/mol
Exact Mass523.24
IUPAC Name4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
SMILESC=CC(=O)N1CCC(c2c[nH]c3ncnc(-c4cc(F)cc(NC(=O)c5ccc(C6CC6)cc5)c4C)c23)CC1
InChIInChI=1S/C31H30FN5O2/c1-3-27(38)37-12-10-21(11-13-37)25-16-33-30-28(25)29(34-17-35-30)24-14-23(32)15-26(18(24)2)36-31(39)22-8-6-20(7-9-22)19-4-5-19/h3,6-9,14-17,19,21H,1,4-5,10-13H2,2H3,(H,36,39)(H,33,34,35)
InChIKeyGAPQALFNYGEEFQ-UHFFFAOYSA-N
XLogP6.09
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 56.09
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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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?
The IUPAC name of 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide (CID 162644901) is 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide.
What is the SMILES notation for 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?
The canonical SMILES for 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide is C=CC(=O)N1CCC(c2c[nH]c3ncnc(-c4cc(F)cc(NC(=O)c5ccc(C6CC6)cc5)c4C)c23)CC1.
What is the InChIKey of 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?
The InChIKey is GAPQALFNYGEEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O2/c1-3-27(38)37-12-10-21(11-13-37)25-16-33-30-28(25)29(34-17-35-30)24-14-23(32)15-26(18(24)2)36-31(39)22-8-6-20(7-9-22)19-4-5-19/h3,6-9,14-17,19,21H,1,4-5,10-13H2,2H3,(H,36,39)(H,33,34,35).
What are the key properties of 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide?
4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide has a molecular weight of 523.61 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide is sourced from PubChem (CID 162644901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).