1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C26H27N5O2 — CID 130426838

IUPAC1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)c(C)c1)c1cncnc1N[C@@H]1CCCN(C(=O)C=C)C1
InChIInChI=1S/C26H27N5O2/c1-3-24(32)31-13-7-8-20(16-31)30-26-22(15-28-17-29-26)25(27)19-11-12-23(18(2)14-19)33-21-9-5-4-6-10-21/h3-6,9-12,14-15,17,20,27H,1,7-8,13,16H2,2H3,(H,28,29,30)/b27-25+/t20-/m1/s1
InChIKeyIRXTVIJXHKLBFZ-XMTYCTGGSA-N
MW441.54 g/mol
LogP4.58
Rot. Bonds7

About 1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130426838) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID130426838
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)c(C)c1)c1cncnc1N[C@@H]1CCCN(C(=O)C=C)C1
InChIInChI=1S/C26H27N5O2/c1-3-24(32)31-13-7-8-20(16-31)30-26-22(15-28-17-29-26)25(27)19-11-12-23(18(2)14-19)33-21-9-5-4-6-10-21/h3-6,9-12,14-15,17,20,27H,1,7-8,13,16H2,2H3,(H,28,29,30)/b27-25+/t20-/m1/s1
InChIKeyIRXTVIJXHKLBFZ-XMTYCTGGSA-N
XLogP4.58
TPSA91.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.58
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

1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130426938
1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 130426884
N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine
CID 145368670
[5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium
CID 145368663
3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
CID 130426893
1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 139514640
[[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium
CID 143651368
4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one
CID 130426472
[5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
CID 145368560
1-[3-[[6-amino-5-[3-chloro-4-(thiophen-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130203317
(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
1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130203319

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 130426838) is 1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is [H]/N=C(\c1ccc(Oc2ccccc2)c(C)c1)c1cncnc1N[C@@H]1CCCN(C(=O)C=C)C1.
What is the InChIKey of 1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is IRXTVIJXHKLBFZ-XMTYCTGGSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-3-24(32)31-13-7-8-20(16-31)30-26-22(15-28-17-29-26)25(27)19-11-12-23(18(2)14-19)33-21-9-5-4-6-10-21/h3-6,9-12,14-15,17,20,27H,1,7-8,13,16H2,2H3,(H,28,29,30)/b27-25+/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 441.54 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130426838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).