4-N-methyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

C20H24N8OS — CID 135129120

IUPAC4-N-methyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N(C)C3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C20H24N8OS/c1-13-10-17(30-25-13)23-20-22-16-4-7-28(15-11-21-26(2)12-15)18(16)19(24-20)27(3)14-5-8-29-9-6-14/h4,7,10-12,14H,5-6,8-9H2,1-3H3,(H,22,23,24)
InChIKeyFDFTUFKIMWBXIP-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.28
Rot. Bonds5

About 4-N-methyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

4-N-methyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 135129120) has the molecular formula C20H24N8OS and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-N-methyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID135129120
Molecular FormulaC20H24N8OS
Molecular Weight424.53 g/mol
Exact Mass424.18
IUPAC Name4-N-methyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N(C)C3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C20H24N8OS/c1-13-10-17(30-25-13)23-20-22-16-4-7-28(15-11-21-26(2)12-15)18(16)19(24-20)27(3)14-5-8-29-9-6-14/h4,7,10-12,14H,5-6,8-9H2,1-3H3,(H,22,23,24)
InChIKeyFDFTUFKIMWBXIP-UHFFFAOYSA-N
XLogP3.28
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 135129120) is 4-N-methyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(N(C)C3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)sn1.
What is the InChIKey of 4-N-methyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is FDFTUFKIMWBXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8OS/c1-13-10-17(30-25-13)23-20-22-16-4-7-28(15-11-21-26(2)12-15)18(16)19(24-20)27(3)14-5-8-29-9-6-14/h4,7,10-12,14H,5-6,8-9H2,1-3H3,(H,22,23,24).
What are the key properties of 4-N-methyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
4-N-methyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 424.53 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 135129120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).