1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylsulfanylpropan-1-one

C17H25N5O2S — CID 70749385

IUPAC1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylsulfanylpropan-1-one
SMILESCNc1nc2c(c(C(=O)N3CCCC3)n1)CN(C(=O)CCSC)CC2
InChIInChI=1S/C17H25N5O2S/c1-18-17-19-13-5-9-22(14(23)6-10-25-2)11-12(13)15(20-17)16(24)21-7-3-4-8-21/h3-11H2,1-2H3,(H,18,19,20)
InChIKeyBNGCIABJJKXNFR-UHFFFAOYSA-N
MW363.49 g/mol
LogP1.39
Rot. Bonds5

About 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylsulfanylpropan-1-one

1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylsulfanylpropan-1-one (PubChem CID 70749385) has the molecular formula C17H25N5O2S and a molecular weight of 363.49 g/mol. Its IUPAC name is 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylsulfanylpropan-1-one
PubChem CID70749385
Molecular FormulaC17H25N5O2S
Molecular Weight363.49 g/mol
Exact Mass363.17
IUPAC Name1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylsulfanylpropan-1-one
SMILESCNc1nc2c(c(C(=O)N3CCCC3)n1)CN(C(=O)CCSC)CC2
InChIInChI=1S/C17H25N5O2S/c1-18-17-19-13-5-9-22(14(23)6-10-25-2)11-12(13)15(20-17)16(24)21-7-3-4-8-21/h3-11H2,1-2H3,(H,18,19,20)
InChIKeyBNGCIABJJKXNFR-UHFFFAOYSA-N
XLogP1.39
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylsulfanylpropan-1-one (CID 70749385) is 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylsulfanylpropan-1-one is CNc1nc2c(c(C(=O)N3CCCC3)n1)CN(C(=O)CCSC)CC2.
What is the InChIKey of 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is BNGCIABJJKXNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S/c1-18-17-19-13-5-9-22(14(23)6-10-25-2)11-12(13)15(20-17)16(24)21-7-3-4-8-21/h3-11H2,1-2H3,(H,18,19,20).
What are the key properties of 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylsulfanylpropan-1-one?
1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 363.49 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 70749385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).