2-[(1,1-dioxothian-3-yl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile

C16H20N6O2S — CID 168932383

IUPAC2-[(1,1-dioxothian-3-yl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile
SMILESCC(C)Nc1nc(C#N)cc2cnc(NC3CCCS(=O)(=O)C3)nc12
InChIInChI=1S/C16H20N6O2S/c1-10(2)19-15-14-11(6-13(7-17)20-15)8-18-16(22-14)21-12-4-3-5-25(23,24)9-12/h6,8,10,12H,3-5,9H2,1-2H3,(H,19,20)(H,18,21,22)
InChIKeySTMBUTUYWFGJGP-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.71
Rot. Bonds4

About 2-[(1,1-dioxothian-3-yl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile

2-[(1,1-dioxothian-3-yl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile (PubChem CID 168932383) has the molecular formula C16H20N6O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-3-yl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-[(1,1-dioxothian-3-yl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile
PubChem CID168932383
Molecular FormulaC16H20N6O2S
Molecular Weight360.44 g/mol
Exact Mass360.14
IUPAC Name2-[(1,1-dioxothian-3-yl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile
SMILESCC(C)Nc1nc(C#N)cc2cnc(NC3CCCS(=O)(=O)C3)nc12
InChIInChI=1S/C16H20N6O2S/c1-10(2)19-15-14-11(6-13(7-17)20-15)8-18-16(22-14)21-12-4-3-5-25(23,24)9-12/h6,8,10,12H,3-5,9H2,1-2H3,(H,19,20)(H,18,21,22)
InChIKeySTMBUTUYWFGJGP-UHFFFAOYSA-N
XLogP1.71
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-3-yl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile?
The IUPAC name of 2-[(1,1-dioxothian-3-yl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile (CID 168932383) is 2-[(1,1-dioxothian-3-yl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-[(1,1-dioxothian-3-yl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-[(1,1-dioxothian-3-yl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile is CC(C)Nc1nc(C#N)cc2cnc(NC3CCCS(=O)(=O)C3)nc12.
What is the InChIKey of 2-[(1,1-dioxothian-3-yl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile?
The InChIKey is STMBUTUYWFGJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2S/c1-10(2)19-15-14-11(6-13(7-17)20-15)8-18-16(22-14)21-12-4-3-5-25(23,24)9-12/h6,8,10,12H,3-5,9H2,1-2H3,(H,19,20)(H,18,21,22).
What are the key properties of 2-[(1,1-dioxothian-3-yl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile?
2-[(1,1-dioxothian-3-yl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile has a molecular weight of 360.44 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-3-yl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 168932383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).