4-(3-phenylmethoxyphenyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine

C29H26N6OS — CID 58236674

IUPAC4-(3-phenylmethoxyphenyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESNc1nc(-c2cccc(OCc3ccccc3)c2)c(-c2ccnc(Nc3ccc4c(c3)CNCC4)n2)s1
InChIInChI=1S/C29H26N6OS/c30-28-35-26(21-7-4-8-24(16-21)36-18-19-5-2-1-3-6-19)27(37-28)25-12-14-32-29(34-25)33-23-10-9-20-11-13-31-17-22(20)15-23/h1-10,12,14-16,31H,11,13,17-18H2,(H2,30,35)(H,32,33,34)
InChIKeySUEZNPCINXCJAN-UHFFFAOYSA-N
MW506.64 g/mol
LogP5.82
Rot. Bonds7

About 4-(3-phenylmethoxyphenyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine

4-(3-phenylmethoxyphenyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 58236674) has the molecular formula C29H26N6OS and a molecular weight of 506.64 g/mol. Its IUPAC name is 4-(3-phenylmethoxyphenyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3-phenylmethoxyphenyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine
PubChem CID58236674
Molecular FormulaC29H26N6OS
Molecular Weight506.64 g/mol
Exact Mass506.19
IUPAC Name4-(3-phenylmethoxyphenyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESNc1nc(-c2cccc(OCc3ccccc3)c2)c(-c2ccnc(Nc3ccc4c(c3)CNCC4)n2)s1
InChIInChI=1S/C29H26N6OS/c30-28-35-26(21-7-4-8-24(16-21)36-18-19-5-2-1-3-6-19)27(37-28)25-12-14-32-29(34-25)33-23-10-9-20-11-13-31-17-22(20)15-23/h1-10,12,14-16,31H,11,13,17-18H2,(H2,30,35)(H,32,33,34)
InChIKeySUEZNPCINXCJAN-UHFFFAOYSA-N
XLogP5.82
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylmethoxyphenyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(3-phenylmethoxyphenyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 58236674) is 4-(3-phenylmethoxyphenyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3-phenylmethoxyphenyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3-phenylmethoxyphenyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine is Nc1nc(-c2cccc(OCc3ccccc3)c2)c(-c2ccnc(Nc3ccc4c(c3)CNCC4)n2)s1.
What is the InChIKey of 4-(3-phenylmethoxyphenyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is SUEZNPCINXCJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6OS/c30-28-35-26(21-7-4-8-24(16-21)36-18-19-5-2-1-3-6-19)27(37-28)25-12-14-32-29(34-25)33-23-10-9-20-11-13-31-17-22(20)15-23/h1-10,12,14-16,31H,11,13,17-18H2,(H2,30,35)(H,32,33,34).
What are the key properties of 4-(3-phenylmethoxyphenyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
4-(3-phenylmethoxyphenyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 506.64 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylmethoxyphenyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 58236674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).