8-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine

C15H16BrN5S — CID 24825995

IUPAC8-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCN[C@H]1CCN(c2nc(N)nc3c2sc2ccc(Br)cc23)C1
InChIInChI=1S/C15H16BrN5S/c1-18-9-4-5-21(7-9)14-13-12(19-15(17)20-14)10-6-8(16)2-3-11(10)22-13/h2-3,6,9,18H,4-5,7H2,1H3,(H2,17,19,20)/t9-/m0/s1
InChIKeyIOPNAADUDMMVAZ-VIFPVBQESA-N
MW378.30 g/mol
LogP2.99
Rot. Bonds2

About 8-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine

8-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine (PubChem CID 24825995) has the molecular formula C15H16BrN5S and a molecular weight of 378.30 g/mol. Its IUPAC name is 8-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name8-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine
PubChem CID24825995
Molecular FormulaC15H16BrN5S
Molecular Weight378.30 g/mol
Exact Mass377.03
IUPAC Name8-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCN[C@H]1CCN(c2nc(N)nc3c2sc2ccc(Br)cc23)C1
InChIInChI=1S/C15H16BrN5S/c1-18-9-4-5-21(7-9)14-13-12(19-15(17)20-14)10-6-8(16)2-3-11(10)22-13/h2-3,6,9,18H,4-5,7H2,1H3,(H2,17,19,20)/t9-/m0/s1
InChIKeyIOPNAADUDMMVAZ-VIFPVBQESA-N
XLogP2.99
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Benzothieno[3,2-d]pyrimidine deriv. 52
CID 5328400
Benzothieno[3,2-d]pyrimidine deriv. 53
CID 5328401
8-Bromo-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 24825998
Benzothieno[3,2-d]pyrimidine deriv. 67
CID 5328415
Benzothieno[3,2-d]pyrimidine deriv. 68
CID 5328416
4-(1-Piperazinyl)[1]benzothieno[3,2-d]pyrimidine
CID 11680606
4-(4-Methyl-piperazin-1-yl)-benzo[4,5]thieno[3,2-d]pyrimidin-2-ylamine
CID 24825897
8-bromo-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 24825996
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 24826000
7-Bromo-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 24826081
7-bromo-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 24826082
7-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 24826083

Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 8-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine (CID 24825995) is 8-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 8-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 8-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine is CN[C@H]1CCN(c2nc(N)nc3c2sc2ccc(Br)cc23)C1.
What is the InChIKey of 8-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The InChIKey is IOPNAADUDMMVAZ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16BrN5S/c1-18-9-4-5-21(7-9)14-13-12(19-15(17)20-14)10-6-8(16)2-3-11(10)22-13/h2-3,6,9,18H,4-5,7H2,1H3,(H2,17,19,20)/t9-/m0/s1.
What are the key properties of 8-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
8-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine has a molecular weight of 378.30 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 24825995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).