4-amino-N-[4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

C22H23N5O2S — CID 140834546

IUPAC4-amino-N-[4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2cn(C(C)(C)c3cccs3)c3ncnc(N)c23)cc1
InChIInChI=1S/C22H23N5O2S/c1-22(2,17-5-4-10-30-17)27-11-16(18-19(23)24-13-25-20(18)27)21(28)26-15-8-6-14(7-9-15)12-29-3/h4-11,13H,12H2,1-3H3,(H,26,28)(H2,23,24,25)
InChIKeyWWBXYVSWLHMFKQ-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.26
Rot. Bonds6

About 4-amino-N-[4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-N-[4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 140834546) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 4-amino-N-[4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID140834546
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name4-amino-N-[4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2cn(C(C)(C)c3cccs3)c3ncnc(N)c23)cc1
InChIInChI=1S/C22H23N5O2S/c1-22(2,17-5-4-10-30-17)27-11-16(18-19(23)24-13-25-20(18)27)21(28)26-15-8-6-14(7-9-15)12-29-3/h4-11,13H,12H2,1-3H3,(H,26,28)(H2,23,24,25)
InChIKeyWWBXYVSWLHMFKQ-UHFFFAOYSA-N
XLogP4.26
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-[4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 140834546) is 4-amino-N-[4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-[4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is COCc1ccc(NC(=O)c2cn(C(C)(C)c3cccs3)c3ncnc(N)c23)cc1.
What is the InChIKey of 4-amino-N-[4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is WWBXYVSWLHMFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-22(2,17-5-4-10-30-17)27-11-16(18-19(23)24-13-25-20(18)27)21(28)26-15-8-6-14(7-9-15)12-29-3/h4-11,13H,12H2,1-3H3,(H,26,28)(H2,23,24,25).
What are the key properties of 4-amino-N-[4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-N-[4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 421.53 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(methoxymethyl)phenyl]-7-(2-thiophen-2-ylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 140834546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).