4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-2-amine

C16H19N5S — CID 25071632

IUPAC4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-2-amine
SMILESNc1nc2c(c(N3CC[C@@H](N)C3)n1)CCSc1ccccc1-2
InChIInChI=1S/C16H19N5S/c17-10-5-7-21(9-10)15-12-6-8-22-13-4-2-1-3-11(13)14(12)19-16(18)20-15/h1-4,10H,5-9,17H2,(H2,18,19,20)/t10-/m1/s1
InChIKeyKIYOKZSHSUIUPF-SNVBAGLBSA-N
MW313.43 g/mol
LogP1.91
Rot. Bonds1

About 4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-2-amine

4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-2-amine (PubChem CID 25071632) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is 4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-2-amine
PubChem CID25071632
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-2-amine
SMILESNc1nc2c(c(N3CC[C@@H](N)C3)n1)CCSc1ccccc1-2
InChIInChI=1S/C16H19N5S/c17-10-5-7-21(9-10)15-12-6-8-22-13-4-2-1-3-11(13)14(12)19-16(18)20-15/h1-4,10H,5-9,17H2,(H2,18,19,20)/t10-/m1/s1
InChIKeyKIYOKZSHSUIUPF-SNVBAGLBSA-N
XLogP1.91
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-2-amine?
The IUPAC name of 4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-2-amine (CID 25071632) is 4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-2-amine?
The canonical SMILES for 4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-2-amine is Nc1nc2c(c(N3CC[C@@H](N)C3)n1)CCSc1ccccc1-2.
What is the InChIKey of 4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-2-amine?
The InChIKey is KIYOKZSHSUIUPF-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19N5S/c17-10-5-7-21(9-10)15-12-6-8-22-13-4-2-1-3-11(13)14(12)19-16(18)20-15/h1-4,10H,5-9,17H2,(H2,18,19,20)/t10-/m1/s1.
What are the key properties of 4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-2-amine?
4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-2-amine has a molecular weight of 313.43 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-2-amine is sourced from PubChem (CID 25071632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).