1-[5-[2-[4-(quinolin-3-ylamino)-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]ethyl]thiophen-2-yl]propan-1-one

C25H22N4OS — CID 91251824

IUPAC1-[5-[2-[4-(quinolin-3-ylamino)-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]ethyl]thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1ccc(CC=C2Cc3ncnc(Nc4cnc5ccccc5c4)c3C2)s1
InChIInChI=1S/C25H22N4OS/c1-2-23(30)24-10-9-19(31-24)8-7-16-11-20-22(12-16)27-15-28-25(20)29-18-13-17-5-3-4-6-21(17)26-14-18/h3-7,9-10,13-15H,2,8,11-12H2,1H3,(H,27,28,29)
InChIKeyRIDPULOWXNUDFA-UHFFFAOYSA-N
MW426.55 g/mol
LogP5.69
Rot. Bonds6

About 1-[5-[2-[4-(quinolin-3-ylamino)-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]ethyl]thiophen-2-yl]propan-1-one

1-[5-[2-[4-(quinolin-3-ylamino)-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]ethyl]thiophen-2-yl]propan-1-one (PubChem CID 91251824) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is 1-[5-[2-[4-(quinolin-3-ylamino)-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]ethyl]thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[2-[4-(quinolin-3-ylamino)-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]ethyl]thiophen-2-yl]propan-1-one
PubChem CID91251824
Molecular FormulaC25H22N4OS
Molecular Weight426.55 g/mol
Exact Mass426.15
IUPAC Name1-[5-[2-[4-(quinolin-3-ylamino)-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]ethyl]thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1ccc(CC=C2Cc3ncnc(Nc4cnc5ccccc5c4)c3C2)s1
InChIInChI=1S/C25H22N4OS/c1-2-23(30)24-10-9-19(31-24)8-7-16-11-20-22(12-16)27-15-28-25(20)29-18-13-17-5-3-4-6-21(17)26-14-18/h3-7,9-10,13-15H,2,8,11-12H2,1H3,(H,27,28,29)
InChIKeyRIDPULOWXNUDFA-UHFFFAOYSA-N
XLogP5.69
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-(quinolin-3-ylamino)-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]ethyl]thiophen-2-yl]propan-1-one?
The IUPAC name of 1-[5-[2-[4-(quinolin-3-ylamino)-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]ethyl]thiophen-2-yl]propan-1-one (CID 91251824) is 1-[5-[2-[4-(quinolin-3-ylamino)-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]ethyl]thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-[2-[4-(quinolin-3-ylamino)-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]ethyl]thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[5-[2-[4-(quinolin-3-ylamino)-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]ethyl]thiophen-2-yl]propan-1-one is CCC(=O)c1ccc(CC=C2Cc3ncnc(Nc4cnc5ccccc5c4)c3C2)s1.
What is the InChIKey of 1-[5-[2-[4-(quinolin-3-ylamino)-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]ethyl]thiophen-2-yl]propan-1-one?
The InChIKey is RIDPULOWXNUDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4OS/c1-2-23(30)24-10-9-19(31-24)8-7-16-11-20-22(12-16)27-15-28-25(20)29-18-13-17-5-3-4-6-21(17)26-14-18/h3-7,9-10,13-15H,2,8,11-12H2,1H3,(H,27,28,29).
What are the key properties of 1-[5-[2-[4-(quinolin-3-ylamino)-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]ethyl]thiophen-2-yl]propan-1-one?
1-[5-[2-[4-(quinolin-3-ylamino)-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]ethyl]thiophen-2-yl]propan-1-one has a molecular weight of 426.55 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[4-(quinolin-3-ylamino)-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]ethyl]thiophen-2-yl]propan-1-one is sourced from PubChem (CID 91251824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).