1-[2-[[[5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one

C26H26FN5O2 — CID 130426895

IUPAC1-[2-[[[5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(/c1ccc(Oc2ccccc2)cc1F)c1cncnc1NCC1(C)CCCN1C(=O)C=C
InChIInChI=1S/C26H26FN5O2/c1-3-23(33)32-13-7-12-26(32,2)16-30-25-21(15-29-17-31-25)24(28)20-11-10-19(14-22(20)27)34-18-8-5-4-6-9-18/h3-6,8-11,14-15,17,28H,1,7,12-13,16H2,2H3,(H,29,30,31)/b28-24-
InChIKeyIUPNWJWNNHZECL-COOPMVRXSA-N
MW459.53 g/mol
LogP4.80
Rot. Bonds8

About 1-[2-[[[5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one

1-[2-[[[5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130426895) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-[2-[[[5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[[[5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID130426895
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name1-[2-[[[5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(/c1ccc(Oc2ccccc2)cc1F)c1cncnc1NCC1(C)CCCN1C(=O)C=C
InChIInChI=1S/C26H26FN5O2/c1-3-23(33)32-13-7-12-26(32,2)16-30-25-21(15-29-17-31-25)24(28)20-11-10-19(14-22(20)27)34-18-8-5-4-6-9-18/h3-6,8-11,14-15,17,28H,1,7,12-13,16H2,2H3,(H,29,30,31)/b28-24-
InChIKeyIUPNWJWNNHZECL-COOPMVRXSA-N
XLogP4.80
TPSA91.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine
CID 145368670
5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine
CID 130426836
1-[(2S)-2-methyl-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130408984
1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 130426884
1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130426838
1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130426938
(E)-4-(dimethylamino)-1-[2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]but-2-en-1-one
CID 145368642
5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-methylpyrimidine-4,6-diamine;(E)-4-(2-methoxyethylamino)-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile
CID 144566224
[5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
CID 145368560
[5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium
CID 145368663
[3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
CID 145368575
(Z)-4-(dimethylamino)-3-methylsulfanyl-1-[6-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]but-2-en-1-one
CID 130426956

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[[[5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 130426895) is 1-[2-[[[5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[[[5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[[[5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one is [H]/N=C(/c1ccc(Oc2ccccc2)cc1F)c1cncnc1NCC1(C)CCCN1C(=O)C=C.
What is the InChIKey of 1-[2-[[[5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is IUPNWJWNNHZECL-COOPMVRXSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-3-23(33)32-13-7-12-26(32,2)16-30-25-21(15-29-17-31-25)24(28)20-11-10-19(14-22(20)27)34-18-8-5-4-6-9-18/h3-6,8-11,14-15,17,28H,1,7,12-13,16H2,2H3,(H,29,30,31)/b28-24-.
What are the key properties of 1-[2-[[[5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?
1-[2-[[[5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 459.53 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130426895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).