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

C43H52Cl2F2N12O5 — CID 123885301

About 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

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 (PubChem CID 123885301) has the molecular formula C43H52Cl2F2N12O5 and a molecular weight of 925.87 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123885301
• Molecular Formula: C43H52Cl2F2N12O5
• Molecular Weight: 925.87 g/mol
• Exact Mass: 924.35
• IUPAC Name: 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
• SMILES: CCC1(CNc2nc(-c3cc(NC(=O)C4CCCNC4)ncc3Cl)cnc2F)CCOC(C2CNCC(C(=O)Nc3cc(-c4cnc(F)c(NCC5CCOCC5)n4)c(Cl)cn3)O2)C1
• InChI: InChI=1S/C43H52Cl2F2N12O5/c1-2-43(23-55-40-38(47)53-20-31(57-40)26-12-35(50-17-28(26)44)58-41(60)25-4-3-8-48-16-25)7-11-63-32(14-43)33-21-49-22-34(64-33)42(61)59-36-13-27(29(45)18-51-36)30-19-52-37(46)39(56-30)54-15-24-5-9-62-10-6-24/h12-13,17-20,24-25,32-34,48-49H,2-11,14-16,21-23H2,1H3,(H,54,56)(H,55,57)(H,50,58,60)(H,51,59,61)
• InChIKey: DVVVEAGXNXAIBY-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 211.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	925.87
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC1(CNc2nc(-c3cc(NC(=O)C4CCCNC4)ncc3Cl)cnc2F)CCOC(C2CNCC(C(=O)Nc3cc(-c4cnc(F)c(NCC5CCOCC5)n4)c(Cl)cn3)O2)C1.

What is the InChIKey of 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?

The InChIKey is DVVVEAGXNXAIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52Cl2F2N12O5/c1-2-43(23-55-40-38(47)53-20-31(57-40)26-12-35(50-17-28(26)44)58-41(60)25-4-3-8-48-16-25)7-11-63-32(14-43)33-21-49-22-34(64-33)42(61)59-36-13-27(29(45)18-51-36)30-19-52-37(46)39(56-30)54-15-24-5-9-62-10-6-24/h12-13,17-20,24-25,32-34,48-49H,2-11,14-16,21-23H2,1H3,(H,54,56)(H,55,57)(H,50,58,60)(H,51,59,61).

What are the key properties of 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?

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 has a molecular weight of 925.87 g/mol, XLogP of 5.74, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 123885301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).