N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperazin-1-yl]acetamide

C37H39N13O3S — CID 170163237

IUPACN-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESCNc1cc(-n2ccc3cc(C#N)cnc32)ncc1-c1nnc(C2CCC(NC(=O)CN3CCN(c4ccc(N5CCC(=O)NC5=O)cn4)CC3)CC2)s1
InChIInChI=1S/C37H39N13O3S/c1-39-29-17-31(50-10-8-25-16-23(18-38)19-42-34(25)50)41-21-28(29)36-46-45-35(54-36)24-2-4-26(5-3-24)43-33(52)22-47-12-14-48(15-13-47)30-7-6-27(20-40-30)49-11-9-32(51)44-37(49)53/h6-8,10,16-17,19-21,24,26H,2-5,9,11-15,22H2,1H3,(H,39,41)(H,43,52)(H,44,51,53)
InChIKeyJVYZLLWWTKTXMA-UHFFFAOYSA-N
MW745.87 g/mol
LogP3.66
Rot. Bonds9

About N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperazin-1-yl]acetamide

N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperazin-1-yl]acetamide (PubChem CID 170163237) has the molecular formula C37H39N13O3S and a molecular weight of 745.87 g/mol. Its IUPAC name is N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperazin-1-yl]acetamide
PubChem CID170163237
Molecular FormulaC37H39N13O3S
Molecular Weight745.87 g/mol
Exact Mass745.30
IUPAC NameN-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESCNc1cc(-n2ccc3cc(C#N)cnc32)ncc1-c1nnc(C2CCC(NC(=O)CN3CCN(c4ccc(N5CCC(=O)NC5=O)cn4)CC3)CC2)s1
InChIInChI=1S/C37H39N13O3S/c1-39-29-17-31(50-10-8-25-16-23(18-38)19-42-34(25)50)41-21-28(29)36-46-45-35(54-36)24-2-4-26(5-3-24)43-33(52)22-47-12-14-48(15-13-47)30-7-6-27(20-40-30)49-11-9-32(51)44-37(49)53/h6-8,10,16-17,19-21,24,26H,2-5,9,11-15,22H2,1H3,(H,39,41)(H,43,52)(H,44,51,53)
InChIKeyJVYZLLWWTKTXMA-UHFFFAOYSA-N
XLogP3.66
TPSA190.19 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.87
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperazin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperazin-1-yl]acetamide (CID 170163237) is N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperazin-1-yl]acetamide is CNc1cc(-n2ccc3cc(C#N)cnc32)ncc1-c1nnc(C2CCC(NC(=O)CN3CCN(c4ccc(N5CCC(=O)NC5=O)cn4)CC3)CC2)s1.
What is the InChIKey of N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperazin-1-yl]acetamide?
The InChIKey is JVYZLLWWTKTXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N13O3S/c1-39-29-17-31(50-10-8-25-16-23(18-38)19-42-34(25)50)41-21-28(29)36-46-45-35(54-36)24-2-4-26(5-3-24)43-33(52)22-47-12-14-48(15-13-47)30-7-6-27(20-40-30)49-11-9-32(51)44-37(49)53/h6-8,10,16-17,19-21,24,26H,2-5,9,11-15,22H2,1H3,(H,39,41)(H,43,52)(H,44,51,53).
What are the key properties of N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperazin-1-yl]acetamide?
N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperazin-1-yl]acetamide has a molecular weight of 745.87 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-2-[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 170163237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).