N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide

C21H23N7O3S — CID 135129275

IUPACN-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
SMILESCNC(=O)c1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)cs1
InChIInChI=1S/C21H23N7O3S/c1-22-19(29)17-9-13(12-32-17)24-21-25-16-3-6-28(14-10-23-27(2)11-14)18(16)20(26-21)31-15-4-7-30-8-5-15/h3,6,9-12,15H,4-5,7-8H2,1-2H3,(H,22,29)(H,24,25,26)
InChIKeyUMTQLPZGNJTFAS-UHFFFAOYSA-N
MW453.53 g/mol
LogP2.88
Rot. Bonds6

About N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide

N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide (PubChem CID 135129275) has the molecular formula C21H23N7O3S and a molecular weight of 453.53 g/mol. Its IUPAC name is N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
PubChem CID135129275
Molecular FormulaC21H23N7O3S
Molecular Weight453.53 g/mol
Exact Mass453.16
IUPAC NameN-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
SMILESCNC(=O)c1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)cs1
InChIInChI=1S/C21H23N7O3S/c1-22-19(29)17-9-13(12-32-17)24-21-25-16-3-6-28(14-10-23-27(2)11-14)18(16)20(26-21)31-15-4-7-30-8-5-15/h3,6,9-12,15H,4-5,7-8H2,1-2H3,(H,22,29)(H,24,25,26)
InChIKeyUMTQLPZGNJTFAS-UHFFFAOYSA-N
XLogP2.88
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
The IUPAC name of N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide (CID 135129275) is N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide.
What is the SMILES notation for N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
The canonical SMILES for N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide is CNC(=O)c1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)cs1.
What is the InChIKey of N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
The InChIKey is UMTQLPZGNJTFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3S/c1-22-19(29)17-9-13(12-32-17)24-21-25-16-3-6-28(14-10-23-27(2)11-14)18(16)20(26-21)31-15-4-7-30-8-5-15/h3,6,9-12,15H,4-5,7-8H2,1-2H3,(H,22,29)(H,24,25,26).
What are the key properties of N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide has a molecular weight of 453.53 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 135129275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).