N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide

C26H29ClFN5O2 — CID 44564025

IUPACN-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCC(C)CC1
InChIInChI=1S/C26H29ClFN5O2/c1-3-24(34)31-26-23(35-12-4-9-33-10-7-17(2)8-11-33)15-22-25(32-26)21(29-16-30-22)14-18-5-6-20(28)19(27)13-18/h3,5-6,13,15-17H,1,4,7-12,14H2,2H3,(H,31,32,34)
InChIKeyAWCQDWUIVITOIN-UHFFFAOYSA-N
MW498.00 g/mol
LogP5.03
Rot. Bonds9

About N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide

N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (PubChem CID 44564025) has the molecular formula C26H29ClFN5O2 and a molecular weight of 498.00 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
PubChem CID44564025
Molecular FormulaC26H29ClFN5O2
Molecular Weight498.00 g/mol
Exact Mass497.20
IUPAC NameN-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCC(C)CC1
InChIInChI=1S/C26H29ClFN5O2/c1-3-24(34)31-26-23(35-12-4-9-33-10-7-17(2)8-11-33)15-22-25(32-26)21(29-16-30-22)14-18-5-6-20(28)19(27)13-18/h3,5-6,13,15-17H,1,4,7-12,14H2,2H3,(H,31,32,34)
InChIKeyAWCQDWUIVITOIN-UHFFFAOYSA-N
XLogP5.03
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.00
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (CID 44564025) is N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide is C=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCC(C)CC1.
What is the InChIKey of N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The InChIKey is AWCQDWUIVITOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O2/c1-3-24(34)31-26-23(35-12-4-9-33-10-7-17(2)8-11-33)15-22-25(32-26)21(29-16-30-22)14-18-5-6-20(28)19(27)13-18/h3,5-6,13,15-17H,1,4,7-12,14H2,2H3,(H,31,32,34).
What are the key properties of N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide has a molecular weight of 498.00 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide is sourced from PubChem (CID 44564025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).