4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine

C29H35N7O2 — CID 11420917

IUPAC4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(Cc5ccc(C(C)(C)C)cc5)CC4)c3n2)cc1OC
InChIInChI=1S/C29H35N7O2/c1-29(2,3)21-9-6-19(7-10-21)18-35-12-14-36(15-13-35)27-25-26(33-28(30)34-27)31-17-22(32-25)20-8-11-23(37-4)24(16-20)38-5/h6-11,16-17H,12-15,18H2,1-5H3,(H2,30,31,33,34)
InChIKeyKQRVHJWGJAPFNF-UHFFFAOYSA-N
MW513.65 g/mol
LogP4.31
Rot. Bonds6

About 4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine

4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine (PubChem CID 11420917) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine.

Molecular Properties

Compound Name4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine
PubChem CID11420917
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Name4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(Cc5ccc(C(C)(C)C)cc5)CC4)c3n2)cc1OC
InChIInChI=1S/C29H35N7O2/c1-29(2,3)21-9-6-19(7-10-21)18-35-12-14-36(15-13-35)27-25-26(33-28(30)34-27)31-17-22(32-25)20-8-11-23(37-4)24(16-20)38-5/h6-11,16-17H,12-15,18H2,1-5H3,(H2,30,31,33,34)
InChIKeyKQRVHJWGJAPFNF-UHFFFAOYSA-N
XLogP4.31
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine?
The IUPAC name of 4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine (CID 11420917) is 4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine.
What is the SMILES notation for 4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine?
The canonical SMILES for 4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine is COc1ccc(-c2cnc3nc(N)nc(N4CCN(Cc5ccc(C(C)(C)C)cc5)CC4)c3n2)cc1OC.
What is the InChIKey of 4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine?
The InChIKey is KQRVHJWGJAPFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-29(2,3)21-9-6-19(7-10-21)18-35-12-14-36(15-13-35)27-25-26(33-28(30)34-27)31-17-22(32-25)20-8-11-23(37-4)24(16-20)38-5/h6-11,16-17H,12-15,18H2,1-5H3,(H2,30,31,33,34).
What are the key properties of 4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine?
4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine has a molecular weight of 513.65 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine is sourced from PubChem (CID 11420917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).