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

C40H41N9O2S2 — CID 137429646

IUPAC1-[2-[(1Z,3Z)-5-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-1-(methylideneamino)penta-1,3-dienyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
SMILESC=N/C(=C\C=C/Cc1ccnc(-c2nc(NC(C)CCOC)c3ccsc3n2)c1)c1nc(N2CCC(C(N)=O)CC2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C40H41N9O2S2/c1-25(16-21-51-3)44-35-29-17-22-52-39(29)47-37(45-35)32-23-26(13-18-43-32)9-7-8-12-31(42-2)36-46-38(49-19-14-28(15-20-49)34(41)50)33-30(24-53-40(33)48-36)27-10-5-4-6-11-27/h4-8,10-13,17-18,22-25,28H,2,9,14-16,19-21H2,1,3H3,(H2,41,50)(H,44,45,47)/b8-7-,31-12-
InChIKeyUXPHPTAOBIJGNE-RSUPLXSUSA-N
MW743.96 g/mol
LogP7.80
Rot. Bonds14

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

1-[2-[(1Z,3Z)-5-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-1-(methylideneamino)penta-1,3-dienyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 137429646) has the molecular formula C40H41N9O2S2 and a molecular weight of 743.96 g/mol. Its IUPAC name is 1-[2-[(1Z,3Z)-5-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-1-(methylideneamino)penta-1,3-dienyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(1Z,3Z)-5-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-1-(methylideneamino)penta-1,3-dienyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID137429646
Molecular FormulaC40H41N9O2S2
Molecular Weight743.96 g/mol
Exact Mass743.28
IUPAC Name1-[2-[(1Z,3Z)-5-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-1-(methylideneamino)penta-1,3-dienyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
SMILESC=N/C(=C\C=C/Cc1ccnc(-c2nc(NC(C)CCOC)c3ccsc3n2)c1)c1nc(N2CCC(C(N)=O)CC2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C40H41N9O2S2/c1-25(16-21-51-3)44-35-29-17-22-52-39(29)47-37(45-35)32-23-26(13-18-43-32)9-7-8-12-31(42-2)36-46-38(49-19-14-28(15-20-49)34(41)50)33-30(24-53-40(33)48-36)27-10-5-4-6-11-27/h4-8,10-13,17-18,22-25,28H,2,9,14-16,19-21H2,1,3H3,(H2,41,50)(H,44,45,47)/b8-7-,31-12-
InChIKeyUXPHPTAOBIJGNE-RSUPLXSUSA-N
XLogP7.80
TPSA144.40 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.96
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1Z,3Z)-5-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-1-(methylideneamino)penta-1,3-dienyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[(1Z,3Z)-5-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-1-(methylideneamino)penta-1,3-dienyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide (CID 137429646) is 1-[2-[(1Z,3Z)-5-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-1-(methylideneamino)penta-1,3-dienyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(1Z,3Z)-5-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-1-(methylideneamino)penta-1,3-dienyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(1Z,3Z)-5-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-1-(methylideneamino)penta-1,3-dienyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide is C=N/C(=C\C=C/Cc1ccnc(-c2nc(NC(C)CCOC)c3ccsc3n2)c1)c1nc(N2CCC(C(N)=O)CC2)c2c(-c3ccccc3)csc2n1.
What is the InChIKey of 1-[2-[(1Z,3Z)-5-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-1-(methylideneamino)penta-1,3-dienyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is UXPHPTAOBIJGNE-RSUPLXSUSA-N. The full InChI is InChI=1S/C40H41N9O2S2/c1-25(16-21-51-3)44-35-29-17-22-52-39(29)47-37(45-35)32-23-26(13-18-43-32)9-7-8-12-31(42-2)36-46-38(49-19-14-28(15-20-49)34(41)50)33-30(24-53-40(33)48-36)27-10-5-4-6-11-27/h4-8,10-13,17-18,22-25,28H,2,9,14-16,19-21H2,1,3H3,(H2,41,50)(H,44,45,47)/b8-7-,31-12-.
What are the key properties of 1-[2-[(1Z,3Z)-5-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-1-(methylideneamino)penta-1,3-dienyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide?
1-[2-[(1Z,3Z)-5-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-1-(methylideneamino)penta-1,3-dienyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 743.96 g/mol, XLogP of 7.80, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1Z,3Z)-5-[2-[4-(4-methoxybutan-2-ylamino)thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-1-(methylideneamino)penta-1,3-dienyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 137429646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).