2-(1,4-diazepan-1-yl)-N-(1H-isoindol-5-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine

C19H22N6S — CID 161348421

IUPAC2-(1,4-diazepan-1-yl)-N-(1H-isoindol-5-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
SMILESC1=NCc2ccc(Nc3nc(N4CCCNCC4)nc4c3CSC4)cc21
InChIInChI=1S/C19H22N6S/c1-4-20-5-7-25(6-1)19-23-17-12-26-11-16(17)18(24-19)22-15-3-2-13-9-21-10-14(13)8-15/h2-3,8,10,20H,1,4-7,9,11-12H2,(H,22,23,24)
InChIKeyVNPPLJVITQPDBX-UHFFFAOYSA-N
MW366.49 g/mol
LogP2.70
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-N-(1H-isoindol-5-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine

2-(1,4-diazepan-1-yl)-N-(1H-isoindol-5-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine (PubChem CID 161348421) has the molecular formula C19H22N6S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(1H-isoindol-5-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(1H-isoindol-5-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
PubChem CID161348421
Molecular FormulaC19H22N6S
Molecular Weight366.49 g/mol
Exact Mass366.16
IUPAC Name2-(1,4-diazepan-1-yl)-N-(1H-isoindol-5-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
SMILESC1=NCc2ccc(Nc3nc(N4CCCNCC4)nc4c3CSC4)cc21
InChIInChI=1S/C19H22N6S/c1-4-20-5-7-25(6-1)19-23-17-12-26-11-16(17)18(24-19)22-15-3-2-13-9-21-10-14(13)8-15/h2-3,8,10,20H,1,4-7,9,11-12H2,(H,22,23,24)
InChIKeyVNPPLJVITQPDBX-UHFFFAOYSA-N
XLogP2.70
TPSA65.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(1H-isoindol-5-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(1H-isoindol-5-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine (CID 161348421) is 2-(1,4-diazepan-1-yl)-N-(1H-isoindol-5-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(1H-isoindol-5-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(1H-isoindol-5-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine is C1=NCc2ccc(Nc3nc(N4CCCNCC4)nc4c3CSC4)cc21.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(1H-isoindol-5-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
The InChIKey is VNPPLJVITQPDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6S/c1-4-20-5-7-25(6-1)19-23-17-12-26-11-16(17)18(24-19)22-15-3-2-13-9-21-10-14(13)8-15/h2-3,8,10,20H,1,4-7,9,11-12H2,(H,22,23,24).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(1H-isoindol-5-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
2-(1,4-diazepan-1-yl)-N-(1H-isoindol-5-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine has a molecular weight of 366.49 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-(1H-isoindol-5-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 161348421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).