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

C22H26N8O2S — CID 135129101

IUPACN,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
SMILESCN(C)C(=O)c1cc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)cs1
InChIInChI=1S/C22H26N8O2S/c1-28(2)21(31)18-10-15(13-33-18)25-22-26-17-4-7-30(16-11-23-29(3)12-16)19(17)20(27-22)24-14-5-8-32-9-6-14/h4,7,10-14H,5-6,8-9H2,1-3H3,(H2,24,25,26,27)
InChIKeyHNAXVJODXQZWKT-UHFFFAOYSA-N
MW466.57 g/mol
LogP3.25
Rot. Bonds6

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

N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide (PubChem CID 135129101) has the molecular formula C22H26N8O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
PubChem CID135129101
Molecular FormulaC22H26N8O2S
Molecular Weight466.57 g/mol
Exact Mass466.19
IUPAC NameN,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
SMILESCN(C)C(=O)c1cc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)cs1
InChIInChI=1S/C22H26N8O2S/c1-28(2)21(31)18-10-15(13-33-18)25-22-26-17-4-7-30(16-11-23-29(3)12-16)19(17)20(27-22)24-14-5-8-32-9-6-14/h4,7,10-14H,5-6,8-9H2,1-3H3,(H2,24,25,26,27)
InChIKeyHNAXVJODXQZWKT-UHFFFAOYSA-N
XLogP3.25
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
The IUPAC name of N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide (CID 135129101) is N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide is CN(C)C(=O)c1cc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)cs1.
What is the InChIKey of N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
The InChIKey is HNAXVJODXQZWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2S/c1-28(2)21(31)18-10-15(13-33-18)25-22-26-17-4-7-30(16-11-23-29(3)12-16)19(17)20(27-22)24-14-5-8-32-9-6-14/h4,7,10-14H,5-6,8-9H2,1-3H3,(H2,24,25,26,27).
What are the key properties of N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide has a molecular weight of 466.57 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 135129101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).