2-[4-(5-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile

C71H83F2N15O6S3 — CID 123273647

IUPAC2-[4-(5-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile
SMILESN#Cc1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1.O=S1CCc2nc(N3CCC(C4=NCc5cc(F)ccc54)CC3)nc(NC3CCOCC3)c21.O=S1CCc2nc(N3CCC(C4=NCc5ccc(F)cc54)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/2C24H28FN5O2S.C23H27N5O2S/c25-17-1-2-19-16(13-17)14-26-21(19)15-3-8-30(9-4-15)24-28-20-7-12-33(31)22(20)23(29-24)27-18-5-10-32-11-6-18;25-17-2-1-16-14-26-21(19(16)13-17)15-3-8-30(9-4-15)24-28-20-7-12-33(31)22(20)23(29-24)27-18-5-10-32-11-6-18;24-15-16-2-1-3-18(14-16)17-4-9-28(10-5-17)23-26-20-8-13-31(29)21(20)22(27-23)25-19-6-11-30-12-7-19/h2*1-2,13,15,18H,3-12,14H2,(H,27,28,29);1-3,14,17,19H,4-13H2,(H,25,26,27)
InChIKeyPNPQORFSYZUWFV-UHFFFAOYSA-N
MW1376.74 g/mol
LogP9.17
Rot. Bonds12

About 2-[4-(5-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile

2-[4-(5-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile (PubChem CID 123273647) has the molecular formula C71H83F2N15O6S3 and a molecular weight of 1376.74 g/mol. Its IUPAC name is 2-[4-(5-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(5-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile
PubChem CID123273647
Molecular FormulaC71H83F2N15O6S3
Molecular Weight1376.74 g/mol
Exact Mass1375.58
IUPAC Name2-[4-(5-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile
SMILESN#Cc1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1.O=S1CCc2nc(N3CCC(C4=NCc5cc(F)ccc54)CC3)nc(NC3CCOCC3)c21.O=S1CCc2nc(N3CCC(C4=NCc5ccc(F)cc54)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/2C24H28FN5O2S.C23H27N5O2S/c25-17-1-2-19-16(13-17)14-26-21(19)15-3-8-30(9-4-15)24-28-20-7-12-33(31)22(20)23(29-24)27-18-5-10-32-11-6-18;25-17-2-1-16-14-26-21(19(16)13-17)15-3-8-30(9-4-15)24-28-20-7-12-33(31)22(20)23(29-24)27-18-5-10-32-11-6-18;24-15-16-2-1-3-18(14-16)17-4-9-28(10-5-17)23-26-20-8-13-31(29)21(20)22(27-23)25-19-6-11-30-12-7-19/h2*1-2,13,15,18H,3-12,14H2,(H,27,28,29);1-3,14,17,19H,4-13H2,(H,25,26,27)
InChIKeyPNPQORFSYZUWFV-UHFFFAOYSA-N
XLogP9.17
TPSA250.56 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001376.74
LogP ≤ 59.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 2-[4-(5-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile?
The IUPAC name of 2-[4-(5-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile (CID 123273647) is 2-[4-(5-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[4-(5-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 2-[4-(5-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile is N#Cc1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1.O=S1CCc2nc(N3CCC(C4=NCc5cc(F)ccc54)CC3)nc(NC3CCOCC3)c21.O=S1CCc2nc(N3CCC(C4=NCc5ccc(F)cc54)CC3)nc(NC3CCOCC3)c21.
What is the InChIKey of 2-[4-(5-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile?
The InChIKey is PNPQORFSYZUWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H28FN5O2S.C23H27N5O2S/c25-17-1-2-19-16(13-17)14-26-21(19)15-3-8-30(9-4-15)24-28-20-7-12-33(31)22(20)23(29-24)27-18-5-10-32-11-6-18;25-17-2-1-16-14-26-21(19(16)13-17)15-3-8-30(9-4-15)24-28-20-7-12-33(31)22(20)23(29-24)27-18-5-10-32-11-6-18;24-15-16-2-1-3-18(14-16)17-4-9-28(10-5-17)23-26-20-8-13-31(29)21(20)22(27-23)25-19-6-11-30-12-7-19/h2*1-2,13,15,18H,3-12,14H2,(H,27,28,29);1-3,14,17,19H,4-13H2,(H,25,26,27).
What are the key properties of 2-[4-(5-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile?
2-[4-(5-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile has a molecular weight of 1376.74 g/mol, XLogP of 9.17, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-fluoro-3H-isoindol-1-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 123273647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).