2-hydroxypropane-1,2,3-tricarboxylic acid;2-propan-2-yl-4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C25H34N4O7S — CID 171670898

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;2-propan-2-yl-4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCC(C)c1nc2c(c(N3CCCC3)n1)CCN(Cc1ccsc1)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H26N4S.C6H8O7/c1-14(2)18-20-17-12-22(11-15-6-10-24-13-15)9-5-16(17)19(21-18)23-7-3-4-8-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h6,10,13-14H,3-5,7-9,11-12H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFWBOIKLHHCXXNE-UHFFFAOYSA-N
MW534.64 g/mol
LogP2.57
Rot. Bonds9

About 2-hydroxypropane-1,2,3-tricarboxylic acid;2-propan-2-yl-4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

2-hydroxypropane-1,2,3-tricarboxylic acid;2-propan-2-yl-4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 171670898) has the molecular formula C25H34N4O7S and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-propan-2-yl-4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-propan-2-yl-4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
PubChem CID171670898
Molecular FormulaC25H34N4O7S
Molecular Weight534.64 g/mol
Exact Mass534.21
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-propan-2-yl-4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCC(C)c1nc2c(c(N3CCCC3)n1)CCN(Cc1ccsc1)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H26N4S.C6H8O7/c1-14(2)18-20-17-12-22(11-15-6-10-24-13-15)9-5-16(17)19(21-18)23-7-3-4-8-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h6,10,13-14H,3-5,7-9,11-12H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFWBOIKLHHCXXNE-UHFFFAOYSA-N
XLogP2.57
TPSA164.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-propan-2-yl-4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-propan-2-yl-4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 171670898) is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-propan-2-yl-4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-propan-2-yl-4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-propan-2-yl-4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is CC(C)c1nc2c(c(N3CCCC3)n1)CCN(Cc1ccsc1)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-propan-2-yl-4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The InChIKey is FWBOIKLHHCXXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4S.C6H8O7/c1-14(2)18-20-17-12-22(11-15-6-10-24-13-15)9-5-16(17)19(21-18)23-7-3-4-8-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h6,10,13-14H,3-5,7-9,11-12H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-propan-2-yl-4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
2-hydroxypropane-1,2,3-tricarboxylic acid;2-propan-2-yl-4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 534.64 g/mol, XLogP of 2.57, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-propan-2-yl-4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 171670898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).