4-[4-[C-[4-amino-6-[1-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]pyrimidin-5-yl]-N-methylcarbonimidoyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

C28H30FN7O3 — CID 155371871

IUPAC4-[4-[C-[4-amino-6-[1-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]pyrimidin-5-yl]-N-methylcarbonimidoyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILESC=CC(=O)N1CCC(C(C)c2ncnc(N)c2/C(=N/C)c2ccc(Oc3ccnc(C(=O)NC)c3)cc2F)C1
InChIInChI=1S/C28H30FN7O3/c1-5-23(37)36-11-9-17(14-36)16(2)25-24(27(30)35-15-34-25)26(31-3)20-7-6-18(12-21(20)29)39-19-8-10-33-22(13-19)28(38)32-4/h5-8,10,12-13,15-17H,1,9,11,14H2,2-4H3,(H,32,38)(H2,30,34,35)/b31-26+
InChIKeyFWEXFWDLDXLVIG-GKPLWNPISA-N
MW531.59 g/mol
LogP3.35
Rot. Bonds8

About 4-[4-[C-[4-amino-6-[1-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]pyrimidin-5-yl]-N-methylcarbonimidoyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

4-[4-[C-[4-amino-6-[1-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]pyrimidin-5-yl]-N-methylcarbonimidoyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 155371871) has the molecular formula C28H30FN7O3 and a molecular weight of 531.59 g/mol. Its IUPAC name is 4-[4-[C-[4-amino-6-[1-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]pyrimidin-5-yl]-N-methylcarbonimidoyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[C-[4-amino-6-[1-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]pyrimidin-5-yl]-N-methylcarbonimidoyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
PubChem CID155371871
Molecular FormulaC28H30FN7O3
Molecular Weight531.59 g/mol
Exact Mass531.24
IUPAC Name4-[4-[C-[4-amino-6-[1-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]pyrimidin-5-yl]-N-methylcarbonimidoyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILESC=CC(=O)N1CCC(C(C)c2ncnc(N)c2/C(=N/C)c2ccc(Oc3ccnc(C(=O)NC)c3)cc2F)C1
InChIInChI=1S/C28H30FN7O3/c1-5-23(37)36-11-9-17(14-36)16(2)25-24(27(30)35-15-34-25)26(31-3)20-7-6-18(12-21(20)29)39-19-8-10-33-22(13-19)28(38)32-4/h5-8,10,12-13,15-17H,1,9,11,14H2,2-4H3,(H,32,38)(H2,30,34,35)/b31-26+
InChIKeyFWEXFWDLDXLVIG-GKPLWNPISA-N
XLogP3.35
TPSA135.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[C-[4-amino-6-[1-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]pyrimidin-5-yl]-N-methylcarbonimidoyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[C-[4-amino-6-[1-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]pyrimidin-5-yl]-N-methylcarbonimidoyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (CID 155371871) is 4-[4-[C-[4-amino-6-[1-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]pyrimidin-5-yl]-N-methylcarbonimidoyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[C-[4-amino-6-[1-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]pyrimidin-5-yl]-N-methylcarbonimidoyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[C-[4-amino-6-[1-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]pyrimidin-5-yl]-N-methylcarbonimidoyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is C=CC(=O)N1CCC(C(C)c2ncnc(N)c2/C(=N/C)c2ccc(Oc3ccnc(C(=O)NC)c3)cc2F)C1.
What is the InChIKey of 4-[4-[C-[4-amino-6-[1-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]pyrimidin-5-yl]-N-methylcarbonimidoyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is FWEXFWDLDXLVIG-GKPLWNPISA-N. The full InChI is InChI=1S/C28H30FN7O3/c1-5-23(37)36-11-9-17(14-36)16(2)25-24(27(30)35-15-34-25)26(31-3)20-7-6-18(12-21(20)29)39-19-8-10-33-22(13-19)28(38)32-4/h5-8,10,12-13,15-17H,1,9,11,14H2,2-4H3,(H,32,38)(H2,30,34,35)/b31-26+.
What are the key properties of 4-[4-[C-[4-amino-6-[1-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]pyrimidin-5-yl]-N-methylcarbonimidoyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[C-[4-amino-6-[1-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]pyrimidin-5-yl]-N-methylcarbonimidoyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[C-[4-amino-6-[1-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]pyrimidin-5-yl]-N-methylcarbonimidoyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 155371871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).