6-[3-(1,3-dioxolan-2-yl)phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine

C29H24N4O3 — CID 22725131

IUPAC6-[3-(1,3-dioxolan-2-yl)phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESc1ccc(COc2ccc(Nc3ncnc4cnc(-c5cccc(C6OCCO6)c5)cc34)cc2)cc1
InChIInChI=1S/C29H24N4O3/c1-2-5-20(6-3-1)18-36-24-11-9-23(10-12-24)33-28-25-16-26(30-17-27(25)31-19-32-28)21-7-4-8-22(15-21)29-34-13-14-35-29/h1-12,15-17,19,29H,13-14,18H2,(H,31,32,33)
InChIKeyVXQCFZKGJGZIAS-UHFFFAOYSA-N
MW476.54 g/mol
LogP6.06
Rot. Bonds7

About 6-[3-(1,3-dioxolan-2-yl)phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine

6-[3-(1,3-dioxolan-2-yl)phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 22725131) has the molecular formula C29H24N4O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 6-[3-(1,3-dioxolan-2-yl)phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[3-(1,3-dioxolan-2-yl)phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine
PubChem CID22725131
Molecular FormulaC29H24N4O3
Molecular Weight476.54 g/mol
Exact Mass476.18
IUPAC Name6-[3-(1,3-dioxolan-2-yl)phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESc1ccc(COc2ccc(Nc3ncnc4cnc(-c5cccc(C6OCCO6)c5)cc34)cc2)cc1
InChIInChI=1S/C29H24N4O3/c1-2-5-20(6-3-1)18-36-24-11-9-23(10-12-24)33-28-25-16-26(30-17-27(25)31-19-32-28)21-7-4-8-22(15-21)29-34-13-14-35-29/h1-12,15-17,19,29H,13-14,18H2,(H,31,32,33)
InChIKeyVXQCFZKGJGZIAS-UHFFFAOYSA-N
XLogP6.06
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-dioxolan-2-yl)phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-[3-(1,3-dioxolan-2-yl)phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine (CID 22725131) is 6-[3-(1,3-dioxolan-2-yl)phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[3-(1,3-dioxolan-2-yl)phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-[3-(1,3-dioxolan-2-yl)phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine is c1ccc(COc2ccc(Nc3ncnc4cnc(-c5cccc(C6OCCO6)c5)cc34)cc2)cc1.
What is the InChIKey of 6-[3-(1,3-dioxolan-2-yl)phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is VXQCFZKGJGZIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3/c1-2-5-20(6-3-1)18-36-24-11-9-23(10-12-24)33-28-25-16-26(30-17-27(25)31-19-32-28)21-7-4-8-22(15-21)29-34-13-14-35-29/h1-12,15-17,19,29H,13-14,18H2,(H,31,32,33).
What are the key properties of 6-[3-(1,3-dioxolan-2-yl)phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine?
6-[3-(1,3-dioxolan-2-yl)phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 476.54 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-dioxolan-2-yl)phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 22725131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).