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

C24H27ClFN7O2 — CID 10672994

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C24H27ClFN7O2/c1-3-21(34)30-23-20(35-12-4-7-33-10-8-32(2)9-11-33)14-19-22(31-23)24(28-15-27-19)29-16-5-6-18(26)17(25)13-16/h3,5-6,13-15H,1,4,7-12H2,2H3,(H,27,28,29)(H,30,31,34)
InChIKeyFNDAEXWGUUPCOX-UHFFFAOYSA-N
MW499.98 g/mol
LogP3.70
Rot. Bonds9

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

N-[4-(3-chloro-4-fluoroanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (PubChem CID 10672994) has the molecular formula C24H27ClFN7O2 and a molecular weight of 499.98 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
PubChem CID10672994
Molecular FormulaC24H27ClFN7O2
Molecular Weight499.98 g/mol
Exact Mass499.19
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C24H27ClFN7O2/c1-3-21(34)30-23-20(35-12-4-7-33-10-8-32(2)9-11-33)14-19-22(31-23)24(28-15-27-19)29-16-5-6-18(26)17(25)13-16/h3,5-6,13-15H,1,4,7-12H2,2H3,(H,27,28,29)(H,30,31,34)
InChIKeyFNDAEXWGUUPCOX-UHFFFAOYSA-N
XLogP3.70
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-fluoroanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (CID 10672994) is N-[4-(3-chloro-4-fluoroanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide is C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The InChIKey is FNDAEXWGUUPCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN7O2/c1-3-21(34)30-23-20(35-12-4-7-33-10-8-32(2)9-11-33)14-19-22(31-23)24(28-15-27-19)29-16-5-6-18(26)17(25)13-16/h3,5-6,13-15H,1,4,7-12H2,2H3,(H,27,28,29)(H,30,31,34).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide has a molecular weight of 499.98 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide is sourced from PubChem (CID 10672994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).