methyl 1-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]cyclopropane-1-carboxylate

C19H23N5O4S — CID 135548177

About methyl 1-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]cyclopropane-1-carboxylate

methyl 1-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 135548177) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl 1-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 135548177
• Molecular Formula: C19H23N5O4S
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.15
• IUPAC Name: methyl 1-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(NC(=O)c2ccc(CCC3CNc4nc(N)[nH]c(=O)c4C3)s2)CC1
• InChI: InChI=1S/C19H23N5O4S/c1-28-17(27)19(6-7-19)24-16(26)13-5-4-11(29-13)3-2-10-8-12-14(21-9-10)22-18(20)23-15(12)25/h4-5,10H,2-3,6-9H2,1H3,(H,24,26)(H4,20,21,22,23,25)
• InChIKey: OHHQMTMRJCIAFR-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 139.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 135548177) is methyl 1-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]cyclopropane-1-carboxylate is COC(=O)C1(NC(=O)c2ccc(CCC3CNc4nc(N)[nH]c(=O)c4C3)s2)CC1.

What is the InChIKey of methyl 1-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]cyclopropane-1-carboxylate?

The InChIKey is OHHQMTMRJCIAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-28-17(27)19(6-7-19)24-16(26)13-5-4-11(29-13)3-2-10-8-12-14(21-9-10)22-18(20)23-15(12)25/h4-5,10H,2-3,6-9H2,1H3,(H,24,26)(H4,20,21,22,23,25).

What are the key properties of methyl 1-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]cyclopropane-1-carboxylate?

methyl 1-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 417.49 g/mol, XLogP of 1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 135548177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).