(1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium

C27H28N5O2+ — CID 163607342

IUPAC(1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncnc1[NH2+]C1CCN(C(=O)C#CCC)CC1
InChIInChI=1S/C27H27N5O2/c1-2-3-9-25(33)32-16-14-21(15-17-32)31-27-24(18-29-19-30-27)26(28)20-10-12-23(13-11-20)34-22-7-5-4-6-8-22/h4-8,10-13,18-19,21,28H,2,14-17H2,1H3,(H,29,30,31)/p+1/b28-26+
InChIKeyHCXHIYFKHCGHEO-BYCLXTJYSA-O
MW454.55 g/mol
LogP3.28
Rot. Bonds6

About (1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium

(1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium (PubChem CID 163607342) has the molecular formula C27H28N5O2+ and a molecular weight of 454.55 g/mol. Its IUPAC name is (1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium.

Molecular Properties

Compound Name(1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium
PubChem CID163607342
Molecular FormulaC27H28N5O2+
Molecular Weight454.55 g/mol
Exact Mass454.22
IUPAC Name(1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncnc1[NH2+]C1CCN(C(=O)C#CCC)CC1
InChIInChI=1S/C27H27N5O2/c1-2-3-9-25(33)32-16-14-21(15-17-32)31-27-24(18-29-19-30-27)26(28)20-10-12-23(13-11-20)34-22-7-5-4-6-8-22/h4-8,10-13,18-19,21,28H,2,14-17H2,1H3,(H,29,30,31)/p+1/b28-26+
InChIKeyHCXHIYFKHCGHEO-BYCLXTJYSA-O
XLogP3.28
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one
CID 130426472
3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
CID 130426893
[5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium
CID 145368663
[(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide
CID 163759598
[5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
CID 145368560
1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 130426884
(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
1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130426938
(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
[3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
CID 145368575
3-fluoro-5-(4-phenoxybenzenecarboximidoyl)pyridin-4-amine
CID 130426999
1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130426838

Frequently Asked Questions

What is the IUPAC name of (1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium?
The IUPAC name of (1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium (CID 163607342) is (1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium.
What is the SMILES notation for (1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium?
The canonical SMILES for (1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncnc1[NH2+]C1CCN(C(=O)C#CCC)CC1.
What is the InChIKey of (1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium?
The InChIKey is HCXHIYFKHCGHEO-BYCLXTJYSA-O. The full InChI is InChI=1S/C27H27N5O2/c1-2-3-9-25(33)32-16-14-21(15-17-32)31-27-24(18-29-19-30-27)26(28)20-10-12-23(13-11-20)34-22-7-5-4-6-8-22/h4-8,10-13,18-19,21,28H,2,14-17H2,1H3,(H,29,30,31)/p+1/b28-26+.
What are the key properties of (1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium?
(1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium has a molecular weight of 454.55 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium is sourced from PubChem (CID 163607342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).