N-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl]pteridin-4-amine;4-[2-(pteridin-4-ylamino)ethyl]phenol

C43H40N10O3 — CID 161366630

IUPACN-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl]pteridin-4-amine;4-[2-(pteridin-4-ylamino)ethyl]phenol
SMILESOc1ccc(CCNc2ncnc3nccnc23)cc1.c1ccc(COc2ccc(CCOc3ccc(CCNc4ncnc5nccnc45)cc3)cc2)cc1
InChIInChI=1S/C29H27N5O2.C14H13N5O/c1-2-4-24(5-3-1)20-36-26-12-8-23(9-13-26)15-19-35-25-10-6-22(7-11-25)14-16-31-28-27-29(34-21-33-28)32-18-17-30-27;20-11-3-1-10(2-4-11)5-6-16-13-12-14(19-9-18-13)17-8-7-15-12/h1-13,17-18,21H,14-16,19-20H2,(H,31,32,33,34);1-4,7-9,20H,5-6H2,(H,16,17,18,19)
InChIKeyVPWZEZRMPMPDAS-UHFFFAOYSA-N
MW744.86 g/mol
LogP7.05
Rot. Bonds15

About N-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl]pteridin-4-amine;4-[2-(pteridin-4-ylamino)ethyl]phenol

N-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl]pteridin-4-amine;4-[2-(pteridin-4-ylamino)ethyl]phenol (PubChem CID 161366630) has the molecular formula C43H40N10O3 and a molecular weight of 744.86 g/mol. Its IUPAC name is N-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl]pteridin-4-amine;4-[2-(pteridin-4-ylamino)ethyl]phenol.

Molecular Properties

Compound NameN-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl]pteridin-4-amine;4-[2-(pteridin-4-ylamino)ethyl]phenol
PubChem CID161366630
Molecular FormulaC43H40N10O3
Molecular Weight744.86 g/mol
Exact Mass744.33
IUPAC NameN-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl]pteridin-4-amine;4-[2-(pteridin-4-ylamino)ethyl]phenol
SMILESOc1ccc(CCNc2ncnc3nccnc23)cc1.c1ccc(COc2ccc(CCOc3ccc(CCNc4ncnc5nccnc45)cc3)cc2)cc1
InChIInChI=1S/C29H27N5O2.C14H13N5O/c1-2-4-24(5-3-1)20-36-26-12-8-23(9-13-26)15-19-35-25-10-6-22(7-11-25)14-16-31-28-27-29(34-21-33-28)32-18-17-30-27;20-11-3-1-10(2-4-11)5-6-16-13-12-14(19-9-18-13)17-8-7-15-12/h1-13,17-18,21H,14-16,19-20H2,(H,31,32,33,34);1-4,7-9,20H,5-6H2,(H,16,17,18,19)
InChIKeyVPWZEZRMPMPDAS-UHFFFAOYSA-N
XLogP7.05
TPSA165.87 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.86
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Related Compounds

N-[2-(4-phenylphenyl)ethyl]pteridin-4-amine
CID 58174286
N-[2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine
CID 58174220
N-[2-[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine
CID 58174056
2-methyl-4-[2-(pteridin-4-ylamino)ethyl]phenol
CID 58174107
N-[2-[4-(2-phenylethoxy)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
CID 23631937
N-[2-[3-[(4-iodo-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine
CID 58174149
4-[2-(quinazolin-4-ylamino)ethyl]phenol
CID 24742057
N-[2-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
CID 51000642
N-[2-[4-[(3-methoxy-1,2,4-thiadiazol-5-yl)oxy]phenyl]ethyl]pteridin-4-amine
CID 58174143
N-[2-[4-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
CID 58174236
N-[2-(3-bromo-4-methoxyphenyl)ethyl]pteridin-4-amine
CID 58174262
2-[2-(4-phenylmethoxyphenoxy)ethyl]phenol
CID 71616730

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl]pteridin-4-amine;4-[2-(pteridin-4-ylamino)ethyl]phenol?
The IUPAC name of N-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl]pteridin-4-amine;4-[2-(pteridin-4-ylamino)ethyl]phenol (CID 161366630) is N-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl]pteridin-4-amine;4-[2-(pteridin-4-ylamino)ethyl]phenol.
What is the SMILES notation for N-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl]pteridin-4-amine;4-[2-(pteridin-4-ylamino)ethyl]phenol?
The canonical SMILES for N-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl]pteridin-4-amine;4-[2-(pteridin-4-ylamino)ethyl]phenol is Oc1ccc(CCNc2ncnc3nccnc23)cc1.c1ccc(COc2ccc(CCOc3ccc(CCNc4ncnc5nccnc45)cc3)cc2)cc1.
What is the InChIKey of N-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl]pteridin-4-amine;4-[2-(pteridin-4-ylamino)ethyl]phenol?
The InChIKey is VPWZEZRMPMPDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2.C14H13N5O/c1-2-4-24(5-3-1)20-36-26-12-8-23(9-13-26)15-19-35-25-10-6-22(7-11-25)14-16-31-28-27-29(34-21-33-28)32-18-17-30-27;20-11-3-1-10(2-4-11)5-6-16-13-12-14(19-9-18-13)17-8-7-15-12/h1-13,17-18,21H,14-16,19-20H2,(H,31,32,33,34);1-4,7-9,20H,5-6H2,(H,16,17,18,19).
What are the key properties of N-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl]pteridin-4-amine;4-[2-(pteridin-4-ylamino)ethyl]phenol?
N-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl]pteridin-4-amine;4-[2-(pteridin-4-ylamino)ethyl]phenol has a molecular weight of 744.86 g/mol, XLogP of 7.05, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl]pteridin-4-amine;4-[2-(pteridin-4-ylamino)ethyl]phenol is sourced from PubChem (CID 161366630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).