N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[5-chloro-6-[5-chloro-2-[[3-(propan-2-ylsulfonylamino)cyclopentanecarbonyl]amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide

C47H60Cl4N12O8S2 — CID 123887364

IUPACN-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[5-chloro-6-[5-chloro-2-[[3-(propan-2-ylsulfonylamino)cyclopentanecarbonyl]amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CC(C(=O)Nc2cc(-c3nc(NCC4CCOCC4)cnc3Cl)c(Cl)cn2)CC(C2CC(CNc3cnc(Cl)c(-c4cc(NC(=O)C5CCC(NS(=O)(=O)C(C)C)C5)ncc4Cl)n3)CCO2)C1
InChIInChI=1S/C47H60Cl4N12O8S2/c1-4-72(66,67)63-24-30(14-31(25-63)47(65)61-39-17-34(36(49)21-55-39)42-44(50)56-22-40(58-42)52-18-27-7-10-70-11-8-27)37-13-28(9-12-71-37)19-53-41-23-57-45(51)43(59-41)33-16-38(54-20-35(33)48)60-46(64)29-5-6-32(15-29)62-73(68,69)26(2)3/h16-17,20-23,26-32,37,62H,4-15,18-19,24-25H2,1-3H3,(H,52,58)(H,53,59)(H,54,60,64)(H,55,61,65)
InChIKeySZYRQKUUSLGCMX-UHFFFAOYSA-N
MW1127.02 g/mol
LogP7.41
Rot. Bonds18

About N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[5-chloro-6-[5-chloro-2-[[3-(propan-2-ylsulfonylamino)cyclopentanecarbonyl]amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide

N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[5-chloro-6-[5-chloro-2-[[3-(propan-2-ylsulfonylamino)cyclopentanecarbonyl]amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide (PubChem CID 123887364) has the molecular formula C47H60Cl4N12O8S2 and a molecular weight of 1127.02 g/mol. Its IUPAC name is N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[5-chloro-6-[5-chloro-2-[[3-(propan-2-ylsulfonylamino)cyclopentanecarbonyl]amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[5-chloro-6-[5-chloro-2-[[3-(propan-2-ylsulfonylamino)cyclopentanecarbonyl]amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide
PubChem CID123887364
Molecular FormulaC47H60Cl4N12O8S2
Molecular Weight1127.02 g/mol
Exact Mass1124.29
IUPAC NameN-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[5-chloro-6-[5-chloro-2-[[3-(propan-2-ylsulfonylamino)cyclopentanecarbonyl]amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CC(C(=O)Nc2cc(-c3nc(NCC4CCOCC4)cnc3Cl)c(Cl)cn2)CC(C2CC(CNc3cnc(Cl)c(-c4cc(NC(=O)C5CCC(NS(=O)(=O)C(C)C)C5)ncc4Cl)n3)CCO2)C1
InChIInChI=1S/C47H60Cl4N12O8S2/c1-4-72(66,67)63-24-30(14-31(25-63)47(65)61-39-17-34(36(49)21-55-39)42-44(50)56-22-40(58-42)52-18-27-7-10-70-11-8-27)37-13-28(9-12-71-37)19-53-41-23-57-45(51)43(59-41)33-16-38(54-20-35(33)48)60-46(64)29-5-6-32(15-29)62-73(68,69)26(2)3/h16-17,20-23,26-32,37,62H,4-15,18-19,24-25H2,1-3H3,(H,52,58)(H,53,59)(H,54,60,64)(H,55,61,65)
InChIKeySZYRQKUUSLGCMX-UHFFFAOYSA-N
XLogP7.41
TPSA261.61 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.02
LogP ≤ 57.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[5-chloro-6-[5-chloro-2-[[3-(propan-2-ylsulfonylamino)cyclopentanecarbonyl]amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[5-chloro-6-[5-chloro-2-[[3-(propan-2-ylsulfonylamino)cyclopentanecarbonyl]amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[5-chloro-6-[5-chloro-2-[[3-(propan-2-ylsulfonylamino)cyclopentanecarbonyl]amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide (CID 123887364) is N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[5-chloro-6-[5-chloro-2-[[3-(propan-2-ylsulfonylamino)cyclopentanecarbonyl]amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[5-chloro-6-[5-chloro-2-[[3-(propan-2-ylsulfonylamino)cyclopentanecarbonyl]amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[5-chloro-6-[5-chloro-2-[[3-(propan-2-ylsulfonylamino)cyclopentanecarbonyl]amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide is CCS(=O)(=O)N1CC(C(=O)Nc2cc(-c3nc(NCC4CCOCC4)cnc3Cl)c(Cl)cn2)CC(C2CC(CNc3cnc(Cl)c(-c4cc(NC(=O)C5CCC(NS(=O)(=O)C(C)C)C5)ncc4Cl)n3)CCO2)C1.
What is the InChIKey of N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[5-chloro-6-[5-chloro-2-[[3-(propan-2-ylsulfonylamino)cyclopentanecarbonyl]amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide?
The InChIKey is SZYRQKUUSLGCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60Cl4N12O8S2/c1-4-72(66,67)63-24-30(14-31(25-63)47(65)61-39-17-34(36(49)21-55-39)42-44(50)56-22-40(58-42)52-18-27-7-10-70-11-8-27)37-13-28(9-12-71-37)19-53-41-23-57-45(51)43(59-41)33-16-38(54-20-35(33)48)60-46(64)29-5-6-32(15-29)62-73(68,69)26(2)3/h16-17,20-23,26-32,37,62H,4-15,18-19,24-25H2,1-3H3,(H,52,58)(H,53,59)(H,54,60,64)(H,55,61,65).
What are the key properties of N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[5-chloro-6-[5-chloro-2-[[3-(propan-2-ylsulfonylamino)cyclopentanecarbonyl]amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide?
N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[5-chloro-6-[5-chloro-2-[[3-(propan-2-ylsulfonylamino)cyclopentanecarbonyl]amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide has a molecular weight of 1127.02 g/mol, XLogP of 7.41, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[5-chloro-6-[5-chloro-2-[[3-(propan-2-ylsulfonylamino)cyclopentanecarbonyl]amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-1-ethylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 123887364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).