3-[[6-ethyl-4-[4-(5-phenylpyridine-2-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid

C28H29N7O4S — CID 45487809

IUPAC3-[[6-ethyl-4-[4-(5-phenylpyridine-2-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cn4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIInChI=1S/C28H29N7O4S/c1-2-20-16-21-24(31-27(32-25(21)40-20)33-28(39)29-11-10-23(36)37)34-12-14-35(15-13-34)26(38)22-9-8-19(17-30-22)18-6-4-3-5-7-18/h3-9,16-17H,2,10-15H2,1H3,(H,36,37)(H2,29,31,32,33,39)
InChIKeyXYYMRZRNYVJXGO-UHFFFAOYSA-N
MW559.65 g/mol
LogP3.87
Rot. Bonds8

About 3-[[6-ethyl-4-[4-(5-phenylpyridine-2-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid

3-[[6-ethyl-4-[4-(5-phenylpyridine-2-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid (PubChem CID 45487809) has the molecular formula C28H29N7O4S and a molecular weight of 559.65 g/mol. Its IUPAC name is 3-[[6-ethyl-4-[4-(5-phenylpyridine-2-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6-ethyl-4-[4-(5-phenylpyridine-2-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
PubChem CID45487809
Molecular FormulaC28H29N7O4S
Molecular Weight559.65 g/mol
Exact Mass559.20
IUPAC Name3-[[6-ethyl-4-[4-(5-phenylpyridine-2-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cn4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIInChI=1S/C28H29N7O4S/c1-2-20-16-21-24(31-27(32-25(21)40-20)33-28(39)29-11-10-23(36)37)34-12-14-35(15-13-34)26(38)22-9-8-19(17-30-22)18-6-4-3-5-7-18/h3-9,16-17H,2,10-15H2,1H3,(H,36,37)(H2,29,31,32,33,39)
InChIKeyXYYMRZRNYVJXGO-UHFFFAOYSA-N
XLogP3.87
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-ethyl-4-[4-(5-phenylpyridine-2-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[6-ethyl-4-[4-(5-phenylpyridine-2-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid (CID 45487809) is 3-[[6-ethyl-4-[4-(5-phenylpyridine-2-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[6-ethyl-4-[4-(5-phenylpyridine-2-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[6-ethyl-4-[4-(5-phenylpyridine-2-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cn4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1.
What is the InChIKey of 3-[[6-ethyl-4-[4-(5-phenylpyridine-2-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The InChIKey is XYYMRZRNYVJXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O4S/c1-2-20-16-21-24(31-27(32-25(21)40-20)33-28(39)29-11-10-23(36)37)34-12-14-35(15-13-34)26(38)22-9-8-19(17-30-22)18-6-4-3-5-7-18/h3-9,16-17H,2,10-15H2,1H3,(H,36,37)(H2,29,31,32,33,39).
What are the key properties of 3-[[6-ethyl-4-[4-(5-phenylpyridine-2-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
3-[[6-ethyl-4-[4-(5-phenylpyridine-2-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid has a molecular weight of 559.65 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-ethyl-4-[4-(5-phenylpyridine-2-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 45487809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).