N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide

C20H21N7O3S — CID 135129204

IUPACN-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
SMILESCNC(=O)c1cc(Nc2nc(O[C@@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)cs1
InChIInChI=1S/C20H21N7O3S/c1-21-18(28)16-7-12(11-31-16)23-20-24-15-3-5-27(13-8-22-26(2)9-13)17(15)19(25-20)30-14-4-6-29-10-14/h3,5,7-9,11,14H,4,6,10H2,1-2H3,(H,21,28)(H,23,24,25)/t14-/m1/s1
InChIKeyJIHLOBPQZIQNPS-CQSZACIVSA-N
MW439.50 g/mol
LogP2.49
Rot. Bonds6

About N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide

N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide (PubChem CID 135129204) has the molecular formula C20H21N7O3S and a molecular weight of 439.50 g/mol. Its IUPAC name is N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
PubChem CID135129204
Molecular FormulaC20H21N7O3S
Molecular Weight439.50 g/mol
Exact Mass439.14
IUPAC NameN-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
SMILESCNC(=O)c1cc(Nc2nc(O[C@@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)cs1
InChIInChI=1S/C20H21N7O3S/c1-21-18(28)16-7-12(11-31-16)23-20-24-15-3-5-27(13-8-22-26(2)9-13)17(15)19(25-20)30-14-4-6-29-10-14/h3,5,7-9,11,14H,4,6,10H2,1-2H3,(H,21,28)(H,23,24,25)/t14-/m1/s1
InChIKeyJIHLOBPQZIQNPS-CQSZACIVSA-N
XLogP2.49
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.49
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-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
The IUPAC name of N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide (CID 135129204) is N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[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-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
The canonical SMILES for N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide is CNC(=O)c1cc(Nc2nc(O[C@@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)cs1.
What is the InChIKey of N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
The InChIKey is JIHLOBPQZIQNPS-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N7O3S/c1-21-18(28)16-7-12(11-31-16)23-20-24-15-3-5-27(13-8-22-26(2)9-13)17(15)19(25-20)30-14-4-6-29-10-14/h3,5,7-9,11,14H,4,6,10H2,1-2H3,(H,21,28)(H,23,24,25)/t14-/m1/s1.
What are the key properties of N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 2.49, 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-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 135129204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).