4-[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine;[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol

C48H56N12O3S2 — CID 87801155

IUPAC4-[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine;[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol
SMILESCC1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1.OCC1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C24H28N6O2S.C24H28N6OS/c31-15-16-3-2-6-29(13-16)14-17-11-21-22(33-17)24(30-7-9-32-10-8-30)27-23(26-21)18-4-1-5-20-19(18)12-25-28-20;1-16-4-3-7-29(14-16)15-17-12-21-22(32-17)24(30-8-10-31-11-9-30)27-23(26-21)18-5-2-6-20-19(18)13-25-28-20/h1,4-5,11-12,16,31H,2-3,6-10,13-15H2,(H,25,28);2,5-6,12-13,16H,3-4,7-11,14-15H2,1H3,(H,25,28)
InChIKeyNYFHLNPIMXZMJI-UHFFFAOYSA-N
MW913.19 g/mol
LogP7.58
Rot. Bonds9

About 4-[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine;[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol

4-[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine;[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol (PubChem CID 87801155) has the molecular formula C48H56N12O3S2 and a molecular weight of 913.19 g/mol. Its IUPAC name is 4-[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine;[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name4-[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine;[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol
PubChem CID87801155
Molecular FormulaC48H56N12O3S2
Molecular Weight913.19 g/mol
Exact Mass912.40
IUPAC Name4-[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine;[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol
SMILESCC1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1.OCC1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C24H28N6O2S.C24H28N6OS/c31-15-16-3-2-6-29(13-16)14-17-11-21-22(33-17)24(30-7-9-32-10-8-30)27-23(26-21)18-4-1-5-20-19(18)12-25-28-20;1-16-4-3-7-29(14-16)15-17-12-21-22(32-17)24(30-8-10-31-11-9-30)27-23(26-21)18-5-2-6-20-19(18)13-25-28-20/h1,4-5,11-12,16,31H,2-3,6-10,13-15H2,(H,25,28);2,5-6,12-13,16H,3-4,7-11,14-15H2,1H3,(H,25,28)
InChIKeyNYFHLNPIMXZMJI-UHFFFAOYSA-N
XLogP7.58
TPSA160.57 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.19
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 4-[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine;[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine;[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol?
The IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine;[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol (CID 87801155) is 4-[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine;[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol.
What is the SMILES notation for 4-[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine;[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol?
The canonical SMILES for 4-[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine;[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol is CC1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1.OCC1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1.
What is the InChIKey of 4-[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine;[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol?
The InChIKey is NYFHLNPIMXZMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S.C24H28N6OS/c31-15-16-3-2-6-29(13-16)14-17-11-21-22(33-17)24(30-7-9-32-10-8-30)27-23(26-21)18-4-1-5-20-19(18)12-25-28-20;1-16-4-3-7-29(14-16)15-17-12-21-22(32-17)24(30-8-10-31-11-9-30)27-23(26-21)18-5-2-6-20-19(18)13-25-28-20/h1,4-5,11-12,16,31H,2-3,6-10,13-15H2,(H,25,28);2,5-6,12-13,16H,3-4,7-11,14-15H2,1H3,(H,25,28).
What are the key properties of 4-[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine;[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol?
4-[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine;[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol has a molecular weight of 913.19 g/mol, XLogP of 7.58, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine;[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 87801155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).