[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol

C48H54N12O3S2 — CID 87801157

IUPAC[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol
SMILESCC1CCCN(Cc2sc3c(N4CCOCC4)nc(-c4cccc5[nH]ncc45)nc3c2C(O)C2CCCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)C2)C1
InChIInChI=1S/C48H54N12O3S2/c1-29-6-4-12-57(25-29)28-39-40(41-44(65-39)48(60-16-20-63-21-17-60)54-46(52-41)33-9-3-11-37-35(33)24-50-56-37)42(61)30-7-5-13-58(26-30)27-31-22-38-43(64-31)47(59-14-18-62-19-15-59)53-45(51-38)32-8-2-10-36-34(32)23-49-55-36/h2-3,8-11,22-24,29-30,42,61H,4-7,12-21,25-28H2,1H3,(H,49,55)(H,50,56)
InChIKeyNCPNTGFKHOGCQT-UHFFFAOYSA-N
MW911.17 g/mol
LogP7.63
Rot. Bonds10

About [2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol

[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol (PubChem CID 87801157) has the molecular formula C48H54N12O3S2 and a molecular weight of 911.17 g/mol. Its IUPAC name is [2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol
PubChem CID87801157
Molecular FormulaC48H54N12O3S2
Molecular Weight911.17 g/mol
Exact Mass910.39
IUPAC Name[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol
SMILESCC1CCCN(Cc2sc3c(N4CCOCC4)nc(-c4cccc5[nH]ncc45)nc3c2C(O)C2CCCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)C2)C1
InChIInChI=1S/C48H54N12O3S2/c1-29-6-4-12-57(25-29)28-39-40(41-44(65-39)48(60-16-20-63-21-17-60)54-46(52-41)33-9-3-11-37-35(33)24-50-56-37)42(61)30-7-5-13-58(26-30)27-31-22-38-43(64-31)47(59-14-18-62-19-15-59)53-45(51-38)32-8-2-10-36-34(32)23-49-55-36/h2-3,8-11,22-24,29-30,42,61H,4-7,12-21,25-28H2,1H3,(H,49,55)(H,50,56)
InChIKeyNCPNTGFKHOGCQT-UHFFFAOYSA-N
XLogP7.63
TPSA160.57 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.17
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze [2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]-[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 [2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]-[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 [2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol (CID 87801157) is [2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]-[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 [2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]-[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 [2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol is CC1CCCN(Cc2sc3c(N4CCOCC4)nc(-c4cccc5[nH]ncc45)nc3c2C(O)C2CCCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)C2)C1.
What is the InChIKey of [2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol?
The InChIKey is NCPNTGFKHOGCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N12O3S2/c1-29-6-4-12-57(25-29)28-39-40(41-44(65-39)48(60-16-20-63-21-17-60)54-46(52-41)33-9-3-11-37-35(33)24-50-56-37)42(61)30-7-5-13-58(26-30)27-31-22-38-43(64-31)47(59-14-18-62-19-15-59)53-45(51-38)32-8-2-10-36-34(32)23-49-55-36/h2-3,8-11,22-24,29-30,42,61H,4-7,12-21,25-28H2,1H3,(H,49,55)(H,50,56).
What are the key properties of [2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanol?
[2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]-[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 911.17 g/mol, XLogP of 7.63, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indazol-4-yl)-6-[(3-methylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]-[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 87801157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).