4-[2-(6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

About 4-[2-(6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-[2-(6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 123579877) has the molecular formula C27H30FN5O4S and a molecular weight of 539.63 g/mol. Its IUPAC name is 4-[2-(6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	4-[2-(6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID	123579877
Molecular Formula	C27H30FN5O4S
Molecular Weight	539.63 g/mol
Exact Mass	539.20
IUPAC Name	4-[2-(6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILES	Cc1c(C(=O)NCCCN2CCCC2)sc2ncnc(Nc3ccc(F)cc3OC3=CC4OCOC4C3)c12
InChI	InChI=1S/C27H30FN5O4S/c1-16-23-25(30-14-31-27(23)38-24(16)26(34)29-7-4-10-33-8-2-3-9-33)32-19-6-5-17(28)11-20(19)37-18-12-21-22(13-18)36-15-35-21/h5-6,11-12,14,21-22H,2-4,7-10,13,15H2,1H3,(H,29,34)(H,30,31,32)
InChIKey	YPXOKSJNZDKCIC-UHFFFAOYSA-N
XLogP	4.51
TPSA	97.84 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-[2-(6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 123579877) is 4-[2-(6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-[2-(6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-[2-(6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCCN2CCCC2)sc2ncnc(Nc3ccc(F)cc3OC3=CC4OCOC4C3)c12.

What is the InChIKey of 4-[2-(6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is YPXOKSJNZDKCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O4S/c1-16-23-25(30-14-31-27(23)38-24(16)26(34)29-7-4-10-33-8-2-3-9-33)32-19-6-5-17(28)11-20(19)37-18-12-21-22(13-18)36-15-35-21/h5-6,11-12,14,21-22H,2-4,7-10,13,15H2,1H3,(H,29,34)(H,30,31,32).

What are the key properties of 4-[2-(6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?

4-[2-(6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 539.63 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 123579877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).