1-[2-[6-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide

C39H37N9O2S2 — CID 146521535

IUPAC1-[2-[6-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCOCCC(C)Nc1nc(-c2cc(-c3cccc(-c4nc(N5CCC(C(N)=O)CC5)c5c(-c6ccccc6)csc5n4)n3)ccn2)nc2sccc12
InChIInChI=1S/C39H37N9O2S2/c1-23(14-19-50-2)42-34-27-15-20-51-38(27)46-36(44-34)31-21-26(11-16-41-31)29-9-6-10-30(43-29)35-45-37(48-17-12-25(13-18-48)33(40)49)32-28(22-52-39(32)47-35)24-7-4-3-5-8-24/h3-11,15-16,20-23,25H,12-14,17-19H2,1-2H3,(H2,40,49)(H,42,44,46)
InChIKeyJYWYXWWUVGPXPQ-UHFFFAOYSA-N
MW727.92 g/mol
LogP7.69
Rot. Bonds11

About 1-[2-[6-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide

1-[2-[6-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 146521535) has the molecular formula C39H37N9O2S2 and a molecular weight of 727.92 g/mol. Its IUPAC name is 1-[2-[6-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[6-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID146521535
Molecular FormulaC39H37N9O2S2
Molecular Weight727.92 g/mol
Exact Mass727.25
IUPAC Name1-[2-[6-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCOCCC(C)Nc1nc(-c2cc(-c3cccc(-c4nc(N5CCC(C(N)=O)CC5)c5c(-c6ccccc6)csc5n4)n3)ccn2)nc2sccc12
InChIInChI=1S/C39H37N9O2S2/c1-23(14-19-50-2)42-34-27-15-20-51-38(27)46-36(44-34)31-21-26(11-16-41-31)29-9-6-10-30(43-29)35-45-37(48-17-12-25(13-18-48)33(40)49)32-28(22-52-39(32)47-35)24-7-4-3-5-8-24/h3-11,15-16,20-23,25H,12-14,17-19H2,1-2H3,(H2,40,49)(H,42,44,46)
InChIKeyJYWYXWWUVGPXPQ-UHFFFAOYSA-N
XLogP7.69
TPSA144.93 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.92
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[2-[6-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-Methyl-2-{[5-phenyl-2-(pyridin-2-YL)thieno[2,3-D]pyrimidin-4-YL]amino}acetamide
CID 17404784
2S9KS24Syb
CID 70811211
N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 26742366
1-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 127024839
(7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 25356628
N-[1-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanesulfonamide
CID 25674218
(S)-1-{5-Phenyl-4-[(pyridin-2-ylmethyl)-amino]-thieno[2,3-d]pyrimidin-2-yl}-piperidine-3-carboxylic acid (2-hydroxy-ethyl)-amide
CID 70811188
N-(1-benzylpiperidin-4-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 16277365
1-(4-Hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
CID 47069030
N-(1-phenylethyl)-1-{8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl}piperidine-4-carboxamide
CID 44117291
N-(2-phenylpropyl)-1-{8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl}piperidine-4-carboxamide
CID 44117292
(5S)-5-[[(2-methylthieno[2,3-d]pyrimidin-4-yl)-(pyridin-2-ylmethyl)amino]methyl]pyrrolidin-2-one
CID 46992476

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[6-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide (CID 146521535) is 1-[2-[6-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[6-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[6-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide is COCCC(C)Nc1nc(-c2cc(-c3cccc(-c4nc(N5CCC(C(N)=O)CC5)c5c(-c6ccccc6)csc5n4)n3)ccn2)nc2sccc12.
What is the InChIKey of 1-[2-[6-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is JYWYXWWUVGPXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N9O2S2/c1-23(14-19-50-2)42-34-27-15-20-51-38(27)46-36(44-34)31-21-26(11-16-41-31)29-9-6-10-30(43-29)35-45-37(48-17-12-25(13-18-48)33(40)49)32-28(22-52-39(32)47-35)24-7-4-3-5-8-24/h3-11,15-16,20-23,25H,12-14,17-19H2,1-2H3,(H2,40,49)(H,42,44,46).
What are the key properties of 1-[2-[6-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide?
1-[2-[6-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 727.92 g/mol, XLogP of 7.69, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 146521535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).