N-[5-chloro-4-[3-chloro-6-[[6-[5-[[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]-2,2-dimethyloxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]-6-[4-[[[6-[5-chloro-2-[(5-methylpiperidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]morpholine-2-carboxamide

C65H78Cl6N18O7 — CID 123311925

IUPACN-[5-chloro-4-[3-chloro-6-[[6-[5-[[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]-2,2-dimethyloxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]-6-[4-[[[6-[5-chloro-2-[(5-methylpiperidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]morpholine-2-carboxamide
SMILESCC1CNCC(C(=O)Nc2cc(-c3cncc(NCC4CCOC(C5CNCC(C(=O)Nc6cc(-c7nc(NCC8CC(C9CNCC(C(=O)Nc%10cc(-c%11nc(NCC%12CCOCC%12)c(Cl)nc%11Cl)c(Cl)cn%10)C9)OC(C)(C)C8)cnc7Cl)c(Cl)cn6)O5)C4)n3)c(Cl)cn2)C1
InChIInChI=1S/C65H78Cl6N18O7/c1-33-10-38(23-72-18-33)62(90)85-51-14-40(43(66)25-78-51)46-28-74-31-54(83-46)76-20-35-6-9-94-48(11-35)49-29-75-30-50(95-49)64(92)87-53-15-41(44(67)26-80-53)56-58(69)81-32-55(84-56)77-21-36-12-47(96-65(2,3)17-36)37-13-39(24-73-22-37)63(91)86-52-16-42(45(68)27-79-52)57-59(70)89-60(71)61(88-57)82-19-34-4-7-93-8-5-34/h14-16,25-28,31-39,47-50,72-73,75H,4-13,17-24,29-30H2,1-3H3,(H,76,83)(H,77,84)(H,82,88)(H,78,85,90)(H,79,86,91)(H,80,87,92)
InChIKeyDXNNBTVXAAIYIU-UHFFFAOYSA-N
MW1436.18 g/mol
LogP10.24
Rot. Bonds20

About N-[5-chloro-4-[3-chloro-6-[[6-[5-[[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]-2,2-dimethyloxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]-6-[4-[[[6-[5-chloro-2-[(5-methylpiperidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]morpholine-2-carboxamide

N-[5-chloro-4-[3-chloro-6-[[6-[5-[[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]-2,2-dimethyloxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]-6-[4-[[[6-[5-chloro-2-[(5-methylpiperidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]morpholine-2-carboxamide (PubChem CID 123311925) has the molecular formula C65H78Cl6N18O7 and a molecular weight of 1436.18 g/mol. Its IUPAC name is N-[5-chloro-4-[3-chloro-6-[[6-[5-[[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]-2,2-dimethyloxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]-6-[4-[[[6-[5-chloro-2-[(5-methylpiperidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]morpholine-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[3-chloro-6-[[6-[5-[[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]-2,2-dimethyloxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]-6-[4-[[[6-[5-chloro-2-[(5-methylpiperidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]morpholine-2-carboxamide
PubChem CID123311925
Molecular FormulaC65H78Cl6N18O7
Molecular Weight1436.18 g/mol
Exact Mass1432.44
IUPAC NameN-[5-chloro-4-[3-chloro-6-[[6-[5-[[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]-2,2-dimethyloxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]-6-[4-[[[6-[5-chloro-2-[(5-methylpiperidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]morpholine-2-carboxamide
SMILESCC1CNCC(C(=O)Nc2cc(-c3cncc(NCC4CCOC(C5CNCC(C(=O)Nc6cc(-c7nc(NCC8CC(C9CNCC(C(=O)Nc%10cc(-c%11nc(NCC%12CCOCC%12)c(Cl)nc%11Cl)c(Cl)cn%10)C9)OC(C)(C)C8)cnc7Cl)c(Cl)cn6)O5)C4)n3)c(Cl)cn2)C1
InChIInChI=1S/C65H78Cl6N18O7/c1-33-10-38(23-72-18-33)62(90)85-51-14-40(43(66)25-78-51)46-28-74-31-54(83-46)76-20-35-6-9-94-48(11-35)49-29-75-30-50(95-49)64(92)87-53-15-41(44(67)26-80-53)56-58(69)81-32-55(84-56)77-21-36-12-47(96-65(2,3)17-36)37-13-39(24-73-22-37)63(91)86-52-16-42(45(68)27-79-52)57-59(70)89-60(71)61(88-57)82-19-34-4-7-93-8-5-34/h14-16,25-28,31-39,47-50,72-73,75H,4-13,17-24,29-30H2,1-3H3,(H,76,83)(H,77,84)(H,82,88)(H,78,85,90)(H,79,86,91)(H,80,87,92)
InChIKeyDXNNBTVXAAIYIU-UHFFFAOYSA-N
XLogP10.24
TPSA312.41 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001436.18
LogP ≤ 510.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Analyze N-[5-chloro-4-[3-chloro-6-[[6-[5-[[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]-2,2-dimethyloxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]-6-[4-[[[6-[5-chloro-2-[(5-methylpiperidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]morpholine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-chloro-6-[[6-[5-[[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]-2,2-dimethyloxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]-6-[4-[[[6-[5-chloro-2-[(5-methylpiperidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]morpholine-2-carboxamide?
The IUPAC name of N-[5-chloro-4-[3-chloro-6-[[6-[5-[[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]-2,2-dimethyloxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]-6-[4-[[[6-[5-chloro-2-[(5-methylpiperidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]morpholine-2-carboxamide (CID 123311925) is N-[5-chloro-4-[3-chloro-6-[[6-[5-[[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]-2,2-dimethyloxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]-6-[4-[[[6-[5-chloro-2-[(5-methylpiperidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]morpholine-2-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[3-chloro-6-[[6-[5-[[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]-2,2-dimethyloxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]-6-[4-[[[6-[5-chloro-2-[(5-methylpiperidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]morpholine-2-carboxamide?
The canonical SMILES for N-[5-chloro-4-[3-chloro-6-[[6-[5-[[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]-2,2-dimethyloxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]-6-[4-[[[6-[5-chloro-2-[(5-methylpiperidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]morpholine-2-carboxamide is CC1CNCC(C(=O)Nc2cc(-c3cncc(NCC4CCOC(C5CNCC(C(=O)Nc6cc(-c7nc(NCC8CC(C9CNCC(C(=O)Nc%10cc(-c%11nc(NCC%12CCOCC%12)c(Cl)nc%11Cl)c(Cl)cn%10)C9)OC(C)(C)C8)cnc7Cl)c(Cl)cn6)O5)C4)n3)c(Cl)cn2)C1.
What is the InChIKey of N-[5-chloro-4-[3-chloro-6-[[6-[5-[[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]-2,2-dimethyloxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]-6-[4-[[[6-[5-chloro-2-[(5-methylpiperidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]morpholine-2-carboxamide?
The InChIKey is DXNNBTVXAAIYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H78Cl6N18O7/c1-33-10-38(23-72-18-33)62(90)85-51-14-40(43(66)25-78-51)46-28-74-31-54(83-46)76-20-35-6-9-94-48(11-35)49-29-75-30-50(95-49)64(92)87-53-15-41(44(67)26-80-53)56-58(69)81-32-55(84-56)77-21-36-12-47(96-65(2,3)17-36)37-13-39(24-73-22-37)63(91)86-52-16-42(45(68)27-79-52)57-59(70)89-60(71)61(88-57)82-19-34-4-7-93-8-5-34/h14-16,25-28,31-39,47-50,72-73,75H,4-13,17-24,29-30H2,1-3H3,(H,76,83)(H,77,84)(H,82,88)(H,78,85,90)(H,79,86,91)(H,80,87,92).
What are the key properties of N-[5-chloro-4-[3-chloro-6-[[6-[5-[[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]-2,2-dimethyloxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]-6-[4-[[[6-[5-chloro-2-[(5-methylpiperidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]morpholine-2-carboxamide?
N-[5-chloro-4-[3-chloro-6-[[6-[5-[[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]-2,2-dimethyloxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]-6-[4-[[[6-[5-chloro-2-[(5-methylpiperidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]morpholine-2-carboxamide has a molecular weight of 1436.18 g/mol, XLogP of 10.24, 20 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[3-chloro-6-[[6-[5-[[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidin-3-yl]-2,2-dimethyloxan-4-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]-6-[4-[[[6-[5-chloro-2-[(5-methylpiperidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]morpholine-2-carboxamide is sourced from PubChem (CID 123311925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).