3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one

C28H27N5O2 — CID 130426893

IUPAC3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncnc1NC1CCN(C(=O)C#CC2CC2)CC1
InChIInChI=1S/C28H27N5O2/c29-27(21-9-11-24(12-10-21)35-23-4-2-1-3-5-23)25-18-30-19-31-28(25)32-22-14-16-33(17-15-22)26(34)13-8-20-6-7-20/h1-5,9-12,18-20,22,29H,6-7,14-17H2,(H,30,31,32)/b29-27+
InChIKeyZAXATVKQHGCBRM-ORIPQNMZSA-N
MW465.56 g/mol
LogP4.50
Rot. Bonds6

About 3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one

3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one (PubChem CID 130426893) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
PubChem CID130426893
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncnc1NC1CCN(C(=O)C#CC2CC2)CC1
InChIInChI=1S/C28H27N5O2/c29-27(21-9-11-24(12-10-21)35-23-4-2-1-3-5-23)25-18-30-19-31-28(25)32-22-14-16-33(17-15-22)26(34)13-8-20-6-7-20/h1-5,9-12,18-20,22,29H,6-7,14-17H2,(H,30,31,32)/b29-27+
InChIKeyZAXATVKQHGCBRM-ORIPQNMZSA-N
XLogP4.50
TPSA91.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 130426884
(1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium
CID 163607342
(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-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130426838
(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
[(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide
CID 163759598
N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine
CID 145368670
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130426938
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one?
The IUPAC name of 3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one (CID 130426893) is 3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncnc1NC1CCN(C(=O)C#CC2CC2)CC1.
What is the InChIKey of 3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one?
The InChIKey is ZAXATVKQHGCBRM-ORIPQNMZSA-N. The full InChI is InChI=1S/C28H27N5O2/c29-27(21-9-11-24(12-10-21)35-23-4-2-1-3-5-23)25-18-30-19-31-28(25)32-22-14-16-33(17-15-22)26(34)13-8-20-6-7-20/h1-5,9-12,18-20,22,29H,6-7,14-17H2,(H,30,31,32)/b29-27+.
What are the key properties of 3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one?
3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one has a molecular weight of 465.56 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 130426893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).