7-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine

C16H19N5OS — CID 57391034

IUPAC7-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCN[C@@H]1CCN(c2nc(N)nc3c2sc2cc(OC)ccc23)C1
InChIInChI=1S/C16H19N5OS/c1-18-9-5-6-21(8-9)15-14-13(19-16(17)20-15)11-4-3-10(22-2)7-12(11)23-14/h3-4,7,9,18H,5-6,8H2,1-2H3,(H2,17,19,20)/t9-/m1/s1
InChIKeyBFXKTIHIMJWWLN-SECBINFHSA-N
MW329.43 g/mol
LogP2.23
Rot. Bonds3

About 7-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine

7-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine (PubChem CID 57391034) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 7-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine
PubChem CID57391034
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name7-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCN[C@@H]1CCN(c2nc(N)nc3c2sc2cc(OC)ccc23)C1
InChIInChI=1S/C16H19N5OS/c1-18-9-5-6-21(8-9)15-14-13(19-16(17)20-15)11-4-3-10(22-2)7-12(11)23-14/h3-4,7,9,18H,5-6,8H2,1-2H3,(H2,17,19,20)/t9-/m1/s1
InChIKeyBFXKTIHIMJWWLN-SECBINFHSA-N
XLogP2.23
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Benzothieno[3,2-d]pyrimidine deriv. 66
CID 5328414
3-(4-Methoxy-phenyl)-7-pyrrolidin-1-yl-isothiazolo[4,5-d]pyrimidine
CID 650550
N4-[3-(dimethylamino)propyl]-6-(6-methoxy-3-pyridyl)-N2-methyl-thieno[3,2-d]pyrimidine-2,4-diamine
CID 76325260
[2-(4-Methoxy-phenyl)-ethyl]-[2-methoxy-6-(5-pyrrolidin-1-ylmethyl-thiophen-2-yl)-pyrimidin-4-yl]-amine
CID 11718798
6-(2-Methoxy-benzyl)-2-(4-methyl-thiazol-2-yl)-thieno[2,3-d]pyrimidin-4-ylamine
CID 45275718
(6-Benzo[b]thiophen-2-yl-2-methoxy-pyrimidin-4-yl)-[2-(4-methoxy-phenyl)-ethyl]-amine
CID 53323184
7-Methoxy-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 57394550
7-methoxy-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 57402512
N'-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-(4-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 4796915
2-butyl-N-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-amine
CID 10853678
5-[[[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]methyl]-N-methylthiophene-2-sulfonamide
CID 16384045
6-(4-Methoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 16385551

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine (CID 57391034) is 7-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 7-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine is CN[C@@H]1CCN(c2nc(N)nc3c2sc2cc(OC)ccc23)C1.
What is the InChIKey of 7-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The InChIKey is BFXKTIHIMJWWLN-SECBINFHSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-18-9-5-6-21(8-9)15-14-13(19-16(17)20-15)11-4-3-10(22-2)7-12(11)23-14/h3-4,7,9,18H,5-6,8H2,1-2H3,(H2,17,19,20)/t9-/m1/s1.
What are the key properties of 7-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
7-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine has a molecular weight of 329.43 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 57391034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).