N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine

C31H36ClFN8O — CID 44528800

IUPACN-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nccc(N2CCc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3C2)n1
InChIInChI=1S/C31H36ClFN8O/c1-3-40(4-2)15-6-13-34-31-35-14-11-29(39-31)41-16-12-27-25(19-41)30(37-21-36-27)38-24-9-10-28(26(32)18-24)42-20-22-7-5-8-23(33)17-22/h5,7-11,14,17-18,21H,3-4,6,12-13,15-16,19-20H2,1-2H3,(H,34,35,39)(H,36,37,38)
InChIKeyMGEGFAPPWLMROB-UHFFFAOYSA-N
MW591.14 g/mol
LogP6.09
Rot. Bonds13

About N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine

N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 44528800) has the molecular formula C31H36ClFN8O and a molecular weight of 591.14 g/mol. Its IUPAC name is N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine
PubChem CID44528800
Molecular FormulaC31H36ClFN8O
Molecular Weight591.14 g/mol
Exact Mass590.27
IUPAC NameN-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nccc(N2CCc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3C2)n1
InChIInChI=1S/C31H36ClFN8O/c1-3-40(4-2)15-6-13-34-31-35-14-11-29(39-31)41-16-12-27-25(19-41)30(37-21-36-27)38-24-9-10-28(26(32)18-24)42-20-22-7-5-8-23(33)17-22/h5,7-11,14,17-18,21H,3-4,6,12-13,15-16,19-20H2,1-2H3,(H,34,35,39)(H,36,37,38)
InChIKeyMGEGFAPPWLMROB-UHFFFAOYSA-N
XLogP6.09
TPSA91.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.14
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine (CID 44528800) is N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNc1nccc(N2CCc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3C2)n1.
What is the InChIKey of N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is MGEGFAPPWLMROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClFN8O/c1-3-40(4-2)15-6-13-34-31-35-14-11-29(39-31)41-16-12-27-25(19-41)30(37-21-36-27)38-24-9-10-28(26(32)18-24)42-20-22-7-5-8-23(33)17-22/h5,7-11,14,17-18,21H,3-4,6,12-13,15-16,19-20H2,1-2H3,(H,34,35,39)(H,36,37,38).
What are the key properties of N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine?
N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 591.14 g/mol, XLogP of 6.09, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 44528800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).