3-[4-amino-6-[[6-[3-[4-[3-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]-2-pyridinyl]morpholin-2-yl]piperidin-1-yl]-3-pyridinyl]-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile

C47H40N12O3S2 — CID 91437149

IUPAC3-[4-amino-6-[[6-[3-[4-[3-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]-2-pyridinyl]morpholin-2-yl]piperidin-1-yl]-3-pyridinyl]-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3cc(C(O)c4ccc(N5CCCC(C6CN(c7ncccc7C(O)c7cc8c(N)nc(-c9cccc(C#N)c9)nc8s7)CCO6)C5)nc4)sc3n2)c1
InChIInChI=1S/C47H40N12O3S2/c48-21-26-5-1-7-28(17-26)43-54-41(50)33-19-36(63-46(33)56-43)39(60)30-11-12-38(53-23-30)58-14-4-9-31(24-58)35-25-59(15-16-62-35)45-32(10-3-13-52-45)40(61)37-20-34-42(51)55-44(57-47(34)64-37)29-8-2-6-27(18-29)22-49/h1-3,5-8,10-13,17-20,23,31,35,39-40,60-61H,4,9,14-16,24-25H2,(H2,50,54,56)(H2,51,55,57)
InChIKeyHOUJHSFOBFCURQ-UHFFFAOYSA-N
MW885.05 g/mol
LogP7.01
Rot. Bonds9

About 3-[4-amino-6-[[6-[3-[4-[3-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]-2-pyridinyl]morpholin-2-yl]piperidin-1-yl]-3-pyridinyl]-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile

3-[4-amino-6-[[6-[3-[4-[3-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]-2-pyridinyl]morpholin-2-yl]piperidin-1-yl]-3-pyridinyl]-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 91437149) has the molecular formula C47H40N12O3S2 and a molecular weight of 885.05 g/mol. Its IUPAC name is 3-[4-amino-6-[[6-[3-[4-[3-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]-2-pyridinyl]morpholin-2-yl]piperidin-1-yl]-3-pyridinyl]-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-[[6-[3-[4-[3-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]-2-pyridinyl]morpholin-2-yl]piperidin-1-yl]-3-pyridinyl]-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID91437149
Molecular FormulaC47H40N12O3S2
Molecular Weight885.05 g/mol
Exact Mass884.28
IUPAC Name3-[4-amino-6-[[6-[3-[4-[3-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]-2-pyridinyl]morpholin-2-yl]piperidin-1-yl]-3-pyridinyl]-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3cc(C(O)c4ccc(N5CCCC(C6CN(c7ncccc7C(O)c7cc8c(N)nc(-c9cccc(C#N)c9)nc8s7)CCO6)C5)nc4)sc3n2)c1
InChIInChI=1S/C47H40N12O3S2/c48-21-26-5-1-7-28(17-26)43-54-41(50)33-19-36(63-46(33)56-43)39(60)30-11-12-38(53-23-30)58-14-4-9-31(24-58)35-25-59(15-16-62-35)45-32(10-3-13-52-45)40(61)37-20-34-42(51)55-44(57-47(34)64-37)29-8-2-6-27(18-29)22-49/h1-3,5-8,10-13,17-20,23,31,35,39-40,60-61H,4,9,14-16,24-25H2,(H2,50,54,56)(H2,51,55,57)
InChIKeyHOUJHSFOBFCURQ-UHFFFAOYSA-N
XLogP7.01
TPSA233.13 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.05
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 3-[4-amino-6-[[6-[3-[4-[3-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]-2-pyridinyl]morpholin-2-yl]piperidin-1-yl]-3-pyridinyl]-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-[[6-[3-[4-[3-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]-2-pyridinyl]morpholin-2-yl]piperidin-1-yl]-3-pyridinyl]-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-amino-6-[[6-[3-[4-[3-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]-2-pyridinyl]morpholin-2-yl]piperidin-1-yl]-3-pyridinyl]-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (CID 91437149) is 3-[4-amino-6-[[6-[3-[4-[3-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]-2-pyridinyl]morpholin-2-yl]piperidin-1-yl]-3-pyridinyl]-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-amino-6-[[6-[3-[4-[3-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]-2-pyridinyl]morpholin-2-yl]piperidin-1-yl]-3-pyridinyl]-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-amino-6-[[6-[3-[4-[3-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]-2-pyridinyl]morpholin-2-yl]piperidin-1-yl]-3-pyridinyl]-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is N#Cc1cccc(-c2nc(N)c3cc(C(O)c4ccc(N5CCCC(C6CN(c7ncccc7C(O)c7cc8c(N)nc(-c9cccc(C#N)c9)nc8s7)CCO6)C5)nc4)sc3n2)c1.
What is the InChIKey of 3-[4-amino-6-[[6-[3-[4-[3-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]-2-pyridinyl]morpholin-2-yl]piperidin-1-yl]-3-pyridinyl]-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is HOUJHSFOBFCURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N12O3S2/c48-21-26-5-1-7-28(17-26)43-54-41(50)33-19-36(63-46(33)56-43)39(60)30-11-12-38(53-23-30)58-14-4-9-31(24-58)35-25-59(15-16-62-35)45-32(10-3-13-52-45)40(61)37-20-34-42(51)55-44(57-47(34)64-37)29-8-2-6-27(18-29)22-49/h1-3,5-8,10-13,17-20,23,31,35,39-40,60-61H,4,9,14-16,24-25H2,(H2,50,54,56)(H2,51,55,57).
What are the key properties of 3-[4-amino-6-[[6-[3-[4-[3-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]-2-pyridinyl]morpholin-2-yl]piperidin-1-yl]-3-pyridinyl]-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
3-[4-amino-6-[[6-[3-[4-[3-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]-2-pyridinyl]morpholin-2-yl]piperidin-1-yl]-3-pyridinyl]-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 885.05 g/mol, XLogP of 7.01, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-[[6-[3-[4-[3-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]-hydroxymethyl]-2-pyridinyl]morpholin-2-yl]piperidin-1-yl]-3-pyridinyl]-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 91437149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).