2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one;methane

C38H38ClF2N9O3S2 — CID 160702065

IUPAC2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one;methane
SMILESC.CN1C(=O)Nc2ccccc2C12CCN(c1nc3c(c(Nc4cccc(F)c4)n1)S(=O)CC3)CC2.O=S1CCc2nc(Cl)nc(Nc3cccc(F)c3)c21
InChIInChI=1S/C25H25FN6O2S.C12H9ClFN3OS.CH4/c1-31-24(33)29-19-8-3-2-7-18(19)25(31)10-12-32(13-11-25)23-28-20-9-14-35(34)21(20)22(30-23)27-17-6-4-5-16(26)15-17;13-12-16-9-4-5-19(18)10(9)11(17-12)15-8-3-1-2-7(14)6-8;/h2-8,15H,9-14H2,1H3,(H,29,33)(H,27,28,30);1-3,6H,4-5H2,(H,15,16,17);1H4
InChIKeyRQTBILLGZRDDGO-UHFFFAOYSA-N
MW806.36 g/mol
LogP7.31
Rot. Bonds5

About 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one;methane

2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one;methane (PubChem CID 160702065) has the molecular formula C38H38ClF2N9O3S2 and a molecular weight of 806.36 g/mol. Its IUPAC name is 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one;methane.

Molecular Properties

Compound Name2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one;methane
PubChem CID160702065
Molecular FormulaC38H38ClF2N9O3S2
Molecular Weight806.36 g/mol
Exact Mass805.22
IUPAC Name2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one;methane
SMILESC.CN1C(=O)Nc2ccccc2C12CCN(c1nc3c(c(Nc4cccc(F)c4)n1)S(=O)CC3)CC2.O=S1CCc2nc(Cl)nc(Nc3cccc(F)c3)c21
InChIInChI=1S/C25H25FN6O2S.C12H9ClFN3OS.CH4/c1-31-24(33)29-19-8-3-2-7-18(19)25(31)10-12-32(13-11-25)23-28-20-9-14-35(34)21(20)22(30-23)27-17-6-4-5-16(26)15-17;13-12-16-9-4-5-19(18)10(9)11(17-12)15-8-3-1-2-7(14)6-8;/h2-8,15H,9-14H2,1H3,(H,29,33)(H,27,28,30);1-3,6H,4-5H2,(H,15,16,17);1H4
InChIKeyRQTBILLGZRDDGO-UHFFFAOYSA-N
XLogP7.31
TPSA145.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.36
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one;methane?
The IUPAC name of 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one;methane (CID 160702065) is 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one;methane.
What is the SMILES notation for 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one;methane?
The canonical SMILES for 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one;methane is C.CN1C(=O)Nc2ccccc2C12CCN(c1nc3c(c(Nc4cccc(F)c4)n1)S(=O)CC3)CC2.O=S1CCc2nc(Cl)nc(Nc3cccc(F)c3)c21.
What is the InChIKey of 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one;methane?
The InChIKey is RQTBILLGZRDDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2S.C12H9ClFN3OS.CH4/c1-31-24(33)29-19-8-3-2-7-18(19)25(31)10-12-32(13-11-25)23-28-20-9-14-35(34)21(20)22(30-23)27-17-6-4-5-16(26)15-17;13-12-16-9-4-5-19(18)10(9)11(17-12)15-8-3-1-2-7(14)6-8;/h2-8,15H,9-14H2,1H3,(H,29,33)(H,27,28,30);1-3,6H,4-5H2,(H,15,16,17);1H4.
What are the key properties of 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one;methane?
2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one;methane has a molecular weight of 806.36 g/mol, XLogP of 7.31, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-3-methylspiro[1H-quinazoline-4,4'-piperidine]-2-one;methane is sourced from PubChem (CID 160702065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).