N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[(E)-4-morpholin-4-ylbut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide

C25H25ClFN5O2 — CID 44564527

IUPACN-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[(E)-4-morpholin-4-ylbut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1/C=C/CCN1CCOCC1
InChIInChI=1S/C25H25ClFN5O2/c1-2-23(33)30-25-18(5-3-4-8-32-9-11-34-12-10-32)15-22-24(31-25)21(28-16-29-22)14-17-6-7-20(27)19(26)13-17/h2-3,5-7,13,15-16H,1,4,8-12,14H2,(H,30,31,33)/b5-3+
InChIKeyOHGZNBMOOVLHFR-HWKANZROSA-N
MW481.96 g/mol
LogP4.27
Rot. Bonds8

About N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[(E)-4-morpholin-4-ylbut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide

N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[(E)-4-morpholin-4-ylbut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (PubChem CID 44564527) has the molecular formula C25H25ClFN5O2 and a molecular weight of 481.96 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[(E)-4-morpholin-4-ylbut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[(E)-4-morpholin-4-ylbut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
PubChem CID44564527
Molecular FormulaC25H25ClFN5O2
Molecular Weight481.96 g/mol
Exact Mass481.17
IUPAC NameN-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[(E)-4-morpholin-4-ylbut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1/C=C/CCN1CCOCC1
InChIInChI=1S/C25H25ClFN5O2/c1-2-23(33)30-25-18(5-3-4-8-32-9-11-34-12-10-32)15-22-24(31-25)21(28-16-29-22)14-17-6-7-20(27)19(26)13-17/h2-3,5-7,13,15-16H,1,4,8-12,14H2,(H,30,31,33)/b5-3+
InChIKeyOHGZNBMOOVLHFR-HWKANZROSA-N
XLogP4.27
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-4-morpholin-4-ylbut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[(E)-4-morpholin-4-ylbut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (CID 44564527) is N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[(E)-4-morpholin-4-ylbut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[(E)-4-morpholin-4-ylbut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[(E)-4-morpholin-4-ylbut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide is C=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1/C=C/CCN1CCOCC1.
What is the InChIKey of N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[(E)-4-morpholin-4-ylbut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The InChIKey is OHGZNBMOOVLHFR-HWKANZROSA-N. The full InChI is InChI=1S/C25H25ClFN5O2/c1-2-23(33)30-25-18(5-3-4-8-32-9-11-34-12-10-32)15-22-24(31-25)21(28-16-29-22)14-17-6-7-20(27)19(26)13-17/h2-3,5-7,13,15-16H,1,4,8-12,14H2,(H,30,31,33)/b5-3+.
What are the key properties of N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[(E)-4-morpholin-4-ylbut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[(E)-4-morpholin-4-ylbut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide has a molecular weight of 481.96 g/mol, XLogP of 4.27, 8 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-[(E)-4-morpholin-4-ylbut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide is sourced from PubChem (CID 44564527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).