3-[6-[(4-aminopiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol;3-[6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol

C45H56N10O4S2 — CID 118510331

IUPAC3-[6-[(4-aminopiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol;3-[6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
SMILESCN(C)C1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)C1.NC1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C23H29N5O2S.C22H27N5O2S/c1-26(2)17-6-7-27(14-17)15-19-13-20-21(31-19)23(28-8-10-30-11-9-28)25-22(24-20)16-4-3-5-18(29)12-16;23-16-4-6-26(7-5-16)14-18-13-19-20(30-18)22(27-8-10-29-11-9-27)25-21(24-19)15-2-1-3-17(28)12-15/h3-5,12-13,17,29H,6-11,14-15H2,1-2H3;1-3,12-13,16,28H,4-11,14,23H2
InChIKeyVVVHOJLCUCFNEK-UHFFFAOYSA-N
MW865.14 g/mol
LogP5.86
Rot. Bonds9

About 3-[6-[(4-aminopiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol;3-[6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol

3-[6-[(4-aminopiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol;3-[6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol (PubChem CID 118510331) has the molecular formula C45H56N10O4S2 and a molecular weight of 865.14 g/mol. Its IUPAC name is 3-[6-[(4-aminopiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol;3-[6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name3-[6-[(4-aminopiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol;3-[6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
PubChem CID118510331
Molecular FormulaC45H56N10O4S2
Molecular Weight865.14 g/mol
Exact Mass864.39
IUPAC Name3-[6-[(4-aminopiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol;3-[6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
SMILESCN(C)C1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)C1.NC1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C23H29N5O2S.C22H27N5O2S/c1-26(2)17-6-7-27(14-17)15-19-13-20-21(31-19)23(28-8-10-30-11-9-28)25-22(24-20)16-4-3-5-18(29)12-16;23-16-4-6-26(7-5-16)14-18-13-19-20(30-18)22(27-8-10-29-11-9-27)25-21(24-19)15-2-1-3-17(28)12-15/h3-5,12-13,17,29H,6-11,14-15H2,1-2H3;1-3,12-13,16,28H,4-11,14,23H2
InChIKeyVVVHOJLCUCFNEK-UHFFFAOYSA-N
XLogP5.86
TPSA152.70 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.14
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 3-[6-[(4-aminopiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol;3-[6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-aminopiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol;3-[6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol?
The IUPAC name of 3-[6-[(4-aminopiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol;3-[6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol (CID 118510331) is 3-[6-[(4-aminopiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol;3-[6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol.
What is the SMILES notation for 3-[6-[(4-aminopiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol;3-[6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol?
The canonical SMILES for 3-[6-[(4-aminopiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol;3-[6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol is CN(C)C1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)C1.NC1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 3-[6-[(4-aminopiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol;3-[6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol?
The InChIKey is VVVHOJLCUCFNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S.C22H27N5O2S/c1-26(2)17-6-7-27(14-17)15-19-13-20-21(31-19)23(28-8-10-30-11-9-28)25-22(24-20)16-4-3-5-18(29)12-16;23-16-4-6-26(7-5-16)14-18-13-19-20(30-18)22(27-8-10-29-11-9-27)25-21(24-19)15-2-1-3-17(28)12-15/h3-5,12-13,17,29H,6-11,14-15H2,1-2H3;1-3,12-13,16,28H,4-11,14,23H2.
What are the key properties of 3-[6-[(4-aminopiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol;3-[6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol?
3-[6-[(4-aminopiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol;3-[6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol has a molecular weight of 865.14 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-aminopiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol;3-[6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol is sourced from PubChem (CID 118510331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).