N-[5-(4-methoxyphenyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine

C22H23N5O3S — CID 135129089

IUPACN-[5-(4-methoxyphenyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCOc1ccc(-n2ccc3nc(Nc4cc(C)ns4)nc(OC4CCOCC4)c32)cc1
InChIInChI=1S/C22H23N5O3S/c1-14-13-19(31-26-14)24-22-23-18-7-10-27(15-3-5-16(28-2)6-4-15)20(18)21(25-22)30-17-8-11-29-12-9-17/h3-7,10,13,17H,8-9,11-12H2,1-2H3,(H,23,24,25)
InChIKeyOOQIGKHPPZZNHX-UHFFFAOYSA-N
MW437.53 g/mol
LogP4.50
Rot. Bonds6

About N-[5-(4-methoxyphenyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine

N-[5-(4-methoxyphenyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine (PubChem CID 135129089) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[5-(4-methoxyphenyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine.

Molecular Properties

Compound NameN-[5-(4-methoxyphenyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
PubChem CID135129089
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC NameN-[5-(4-methoxyphenyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCOc1ccc(-n2ccc3nc(Nc4cc(C)ns4)nc(OC4CCOCC4)c32)cc1
InChIInChI=1S/C22H23N5O3S/c1-14-13-19(31-26-14)24-22-23-18-7-10-27(15-3-5-16(28-2)6-4-15)20(18)21(25-22)30-17-8-11-29-12-9-17/h3-7,10,13,17H,8-9,11-12H2,1-2H3,(H,23,24,25)
InChIKeyOOQIGKHPPZZNHX-UHFFFAOYSA-N
XLogP4.50
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methoxyphenyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The IUPAC name of N-[5-(4-methoxyphenyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine (CID 135129089) is N-[5-(4-methoxyphenyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine.
What is the SMILES notation for N-[5-(4-methoxyphenyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The canonical SMILES for N-[5-(4-methoxyphenyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine is COc1ccc(-n2ccc3nc(Nc4cc(C)ns4)nc(OC4CCOCC4)c32)cc1.
What is the InChIKey of N-[5-(4-methoxyphenyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The InChIKey is OOQIGKHPPZZNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-14-13-19(31-26-14)24-22-23-18-7-10-27(15-3-5-16(28-2)6-4-15)20(18)21(25-22)30-17-8-11-29-12-9-17/h3-7,10,13,17H,8-9,11-12H2,1-2H3,(H,23,24,25).
What are the key properties of N-[5-(4-methoxyphenyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
N-[5-(4-methoxyphenyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine has a molecular weight of 437.53 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methoxyphenyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine is sourced from PubChem (CID 135129089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).