N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-(1-cyclohexylethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]pyridine-3-carboxamide

C44H50Cl2N12O3 — CID 123847103

IUPACN-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-(1-cyclohexylethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]pyridine-3-carboxamide
SMILESCC(Nc1cncc(-c2cc(NC(=O)C3CNCC(C4CC(CNc5cncc(-c6cc(NC(=O)c7cccnc7)ncc6Cl)n5)CCO4)C3)ncc2Cl)n1)C1CCCCC1
InChIInChI=1S/C44H50Cl2N12O3/c1-26(28-6-3-2-4-7-28)54-42-25-50-23-37(56-42)33-15-40(53-21-35(33)46)58-44(60)31-13-30(18-48-19-31)38-12-27(9-11-61-38)16-51-41-24-49-22-36(55-41)32-14-39(52-20-34(32)45)57-43(59)29-8-5-10-47-17-29/h5,8,10,14-15,17,20-28,30-31,38,48H,2-4,6-7,9,11-13,16,18-19H2,1H3,(H,51,55)(H,54,56)(H,52,57,59)(H,53,58,60)
InChIKeyRGYLZPDYJNHFBX-UHFFFAOYSA-N
MW865.87 g/mol
LogP7.80
Rot. Bonds13

About N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-(1-cyclohexylethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]pyridine-3-carboxamide

N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-(1-cyclohexylethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]pyridine-3-carboxamide (PubChem CID 123847103) has the molecular formula C44H50Cl2N12O3 and a molecular weight of 865.87 g/mol. Its IUPAC name is N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-(1-cyclohexylethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-(1-cyclohexylethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]pyridine-3-carboxamide
PubChem CID123847103
Molecular FormulaC44H50Cl2N12O3
Molecular Weight865.87 g/mol
Exact Mass864.35
IUPAC NameN-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-(1-cyclohexylethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]pyridine-3-carboxamide
SMILESCC(Nc1cncc(-c2cc(NC(=O)C3CNCC(C4CC(CNc5cncc(-c6cc(NC(=O)c7cccnc7)ncc6Cl)n5)CCO4)C3)ncc2Cl)n1)C1CCCCC1
InChIInChI=1S/C44H50Cl2N12O3/c1-26(28-6-3-2-4-7-28)54-42-25-50-23-37(56-42)33-15-40(53-21-35(33)46)58-44(60)31-13-30(18-48-19-31)38-12-27(9-11-61-38)16-51-41-24-49-22-36(55-41)32-14-39(52-20-34(32)45)57-43(59)29-8-5-10-47-17-29/h5,8,10,14-15,17,20-28,30-31,38,48H,2-4,6-7,9,11-13,16,18-19H2,1H3,(H,51,55)(H,54,56)(H,52,57,59)(H,53,58,60)
InChIKeyRGYLZPDYJNHFBX-UHFFFAOYSA-N
XLogP7.80
TPSA193.75 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.87
LogP ≤ 57.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-(1-cyclohexylethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]pyridine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]-3-fluoropyrazin-2-yl]-2-pyridinyl]-1,4-oxazepane-6-carboxamide
CID 123298488
N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[3-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]anilino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide
CID 123395525
5-[4-[[[6-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide
CID 123398471
N-[5-chloro-4-[4-fluoro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-5-[4-[[5-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-2-fluoroanilino]methyl]-6,6-dimethyloxan-2-yl]piperidine-3-carboxamide
CID 123827274
N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-6-[4-[[[6-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]-3-fluoropyrazin-2-yl]amino]methyl]-4-ethyloxan-2-yl]morpholine-2-carboxamide
CID 123885301
N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-5-[4-[[[6-[5-chloro-2-(piperidine-3-carbonylamino)-4-pyridinyl]pyrazin-2-yl]amino]methyl]-6,6-dimethyloxan-2-yl]-3-fluoropiperidine-3-carboxamide
CID 123937398
(3R)-5-[4-[[[6-[5-chloro-2-[[(3S,4R)-4-hydroxypyrrolidine-3-carbonyl]amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide
CID 144147110
(2R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-6-[4-[[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]-3-fluoropyrazin-2-yl]amino]methyl]-4-ethyloxan-2-yl]morpholine-2-carboxamide
CID 144147114
(3R)-N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]pyridin-2-yl]-5-[4-[[3-[5-chloro-2-[[(3R)-1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]pyridin-4-yl]anilino]methyl]oxan-2-yl]-1-(2-methoxyethyl)piperidine-3-carboxamide
CID 144147340
2-[5-Chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-pyridin-3-ylethanone
CID 58284797
N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]pyridine-3-carboxamide
CID 67221896
N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]pyridine-3-carboxamide
CID 68093980

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-(1-cyclohexylethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-(1-cyclohexylethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]pyridine-3-carboxamide (CID 123847103) is N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-(1-cyclohexylethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-(1-cyclohexylethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-(1-cyclohexylethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]pyridine-3-carboxamide is CC(Nc1cncc(-c2cc(NC(=O)C3CNCC(C4CC(CNc5cncc(-c6cc(NC(=O)c7cccnc7)ncc6Cl)n5)CCO4)C3)ncc2Cl)n1)C1CCCCC1.
What is the InChIKey of N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-(1-cyclohexylethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]pyridine-3-carboxamide?
The InChIKey is RGYLZPDYJNHFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50Cl2N12O3/c1-26(28-6-3-2-4-7-28)54-42-25-50-23-37(56-42)33-15-40(53-21-35(33)46)58-44(60)31-13-30(18-48-19-31)38-12-27(9-11-61-38)16-51-41-24-49-22-36(55-41)32-14-39(52-20-34(32)45)57-43(59)29-8-5-10-47-17-29/h5,8,10,14-15,17,20-28,30-31,38,48H,2-4,6-7,9,11-13,16,18-19H2,1H3,(H,51,55)(H,54,56)(H,52,57,59)(H,53,58,60).
What are the key properties of N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-(1-cyclohexylethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]pyridine-3-carboxamide?
N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-(1-cyclohexylethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]pyridine-3-carboxamide has a molecular weight of 865.87 g/mol, XLogP of 7.80, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[6-[[2-[5-[[5-chloro-4-[6-(1-cyclohexylethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]oxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 123847103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).