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

C21H21N5O2S — CID 135129187

IUPAC3-methyl-N-[4-(oxan-4-yloxy)-5-phenylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3ccccc3)n2)sn1
InChIInChI=1S/C21H21N5O2S/c1-14-13-18(29-25-14)23-21-22-17-7-10-26(15-5-3-2-4-6-15)19(17)20(24-21)28-16-8-11-27-12-9-16/h2-7,10,13,16H,8-9,11-12H2,1H3,(H,22,23,24)
InChIKeyYYSFZUYQHQKENJ-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.49
Rot. Bonds5

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

3-methyl-N-[4-(oxan-4-yloxy)-5-phenylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine (PubChem CID 135129187) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-methyl-N-[4-(oxan-4-yloxy)-5-phenylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-[4-(oxan-4-yloxy)-5-phenylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
PubChem CID135129187
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name3-methyl-N-[4-(oxan-4-yloxy)-5-phenylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3ccccc3)n2)sn1
InChIInChI=1S/C21H21N5O2S/c1-14-13-18(29-25-14)23-21-22-17-7-10-26(15-5-3-2-4-6-15)19(17)20(24-21)28-16-8-11-27-12-9-16/h2-7,10,13,16H,8-9,11-12H2,1H3,(H,22,23,24)
InChIKeyYYSFZUYQHQKENJ-UHFFFAOYSA-N
XLogP4.49
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(oxan-4-yloxy)-5-phenylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The IUPAC name of 3-methyl-N-[4-(oxan-4-yloxy)-5-phenylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine (CID 135129187) is 3-methyl-N-[4-(oxan-4-yloxy)-5-phenylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine.
What is the SMILES notation for 3-methyl-N-[4-(oxan-4-yloxy)-5-phenylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The canonical SMILES for 3-methyl-N-[4-(oxan-4-yloxy)-5-phenylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine is Cc1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3ccccc3)n2)sn1.
What is the InChIKey of 3-methyl-N-[4-(oxan-4-yloxy)-5-phenylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The InChIKey is YYSFZUYQHQKENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-14-13-18(29-25-14)23-21-22-17-7-10-26(15-5-3-2-4-6-15)19(17)20(24-21)28-16-8-11-27-12-9-16/h2-7,10,13,16H,8-9,11-12H2,1H3,(H,22,23,24).
What are the key properties of 3-methyl-N-[4-(oxan-4-yloxy)-5-phenylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
3-methyl-N-[4-(oxan-4-yloxy)-5-phenylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine has a molecular weight of 407.50 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(oxan-4-yloxy)-5-phenylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine is sourced from PubChem (CID 135129187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).