1-[3-chloro-5-[5-ethanimidoyl-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol;ethane;1-[3-[5-methanimidoyl-4-morpholin-4-yl-6-(propan-2-ylamino)-2-pyridinyl]-5-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol

C51H74ClF3N10O6 — CID 145048220

IUPAC1-[3-chloro-5-[5-ethanimidoyl-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol;ethane;1-[3-[5-methanimidoyl-4-morpholin-4-yl-6-(propan-2-ylamino)-2-pyridinyl]-5-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol
SMILESCC.[H]/N=C(\C)c1c(NC2CCOCC2)cc(-c2cc(Cl)cc(OCC(O)CNC)c2)nc1NC(C)C.[H]/N=C/c1c(N2CCOCC2)cc(-c2cc(OCC(O)CNC)cc(C(F)(F)F)c2)nc1NC(C)C
InChIInChI=1S/C25H36ClN5O3.C24H32F3N5O3.C2H6/c1-15(2)29-25-24(16(3)27)23(30-19-5-7-33-8-6-19)12-22(31-25)17-9-18(26)11-21(10-17)34-14-20(32)13-28-4;1-15(2)30-23-20(12-28)22(32-4-6-34-7-5-32)11-21(31-23)16-8-17(24(25,26)27)10-19(9-16)35-14-18(33)13-29-3;1-2/h9-12,15,19-20,27-28,32H,5-8,13-14H2,1-4H3,(H2,29,30,31);8-12,15,18,28-29,33H,4-7,13-14H2,1-3H3,(H,30,31);1-2H3/b27-16+;28-12+;
InChIKeyCTISYYFJWDVPPZ-JDCDEZGMSA-N
MW1015.66 g/mol
LogP8.57
Rot. Bonds21

About 1-[3-chloro-5-[5-ethanimidoyl-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol;ethane;1-[3-[5-methanimidoyl-4-morpholin-4-yl-6-(propan-2-ylamino)-2-pyridinyl]-5-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol

1-[3-chloro-5-[5-ethanimidoyl-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol;ethane;1-[3-[5-methanimidoyl-4-morpholin-4-yl-6-(propan-2-ylamino)-2-pyridinyl]-5-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 145048220) has the molecular formula C51H74ClF3N10O6 and a molecular weight of 1015.66 g/mol. Its IUPAC name is 1-[3-chloro-5-[5-ethanimidoyl-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol;ethane;1-[3-[5-methanimidoyl-4-morpholin-4-yl-6-(propan-2-ylamino)-2-pyridinyl]-5-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-5-[5-ethanimidoyl-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol;ethane;1-[3-[5-methanimidoyl-4-morpholin-4-yl-6-(propan-2-ylamino)-2-pyridinyl]-5-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol
PubChem CID145048220
Molecular FormulaC51H74ClF3N10O6
Molecular Weight1015.66 g/mol
Exact Mass1014.54
IUPAC Name1-[3-chloro-5-[5-ethanimidoyl-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol;ethane;1-[3-[5-methanimidoyl-4-morpholin-4-yl-6-(propan-2-ylamino)-2-pyridinyl]-5-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol
SMILESCC.[H]/N=C(\C)c1c(NC2CCOCC2)cc(-c2cc(Cl)cc(OCC(O)CNC)c2)nc1NC(C)C.[H]/N=C/c1c(N2CCOCC2)cc(-c2cc(OCC(O)CNC)cc(C(F)(F)F)c2)nc1NC(C)C
InChIInChI=1S/C25H36ClN5O3.C24H32F3N5O3.C2H6/c1-15(2)29-25-24(16(3)27)23(30-19-5-7-33-8-6-19)12-22(31-25)17-9-18(26)11-21(10-17)34-14-20(32)13-28-4;1-15(2)30-23-20(12-28)22(32-4-6-34-7-5-32)11-21(31-23)16-8-17(24(25,26)27)10-19(9-16)35-14-18(33)13-29-3;1-2/h9-12,15,19-20,27-28,32H,5-8,13-14H2,1-4H3,(H2,29,30,31);8-12,15,18,28-29,33H,4-7,13-14H2,1-3H3,(H,30,31);1-2H3/b27-16+;28-12+;
InChIKeyCTISYYFJWDVPPZ-JDCDEZGMSA-N
XLogP8.57
TPSA214.25 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001015.66
LogP ≤ 58.57
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[3-chloro-5-[5-ethanimidoyl-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol;ethane;1-[3-[5-methanimidoyl-4-morpholin-4-yl-6-(propan-2-ylamino)-2-pyridinyl]-5-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Related Compounds

US10633389, Example 31-1
CID 85472026
US10633389, Example 58-1
CID 85472685
US10633389, Example 63-1
CID 85472807
US10633389, Example 65-1
CID 85472809
US10633389, Example 45-1
CID 117609446
US10633389, Example 334-1a
CID 118881176
US10633389, Example 522-1a
CID 118881227
US10633389, Example 574-1a
CID 118881284
US10633389, Example 609-1a
CID 118881311
US10633389, Example 614-1a
CID 118881315
US10633389, Example 619-1a
CID 118881320
US10633389, Example 632-1a
CID 118881330

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[5-ethanimidoyl-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol;ethane;1-[3-[5-methanimidoyl-4-morpholin-4-yl-6-(propan-2-ylamino)-2-pyridinyl]-5-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-chloro-5-[5-ethanimidoyl-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol;ethane;1-[3-[5-methanimidoyl-4-morpholin-4-yl-6-(propan-2-ylamino)-2-pyridinyl]-5-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol (CID 145048220) is 1-[3-chloro-5-[5-ethanimidoyl-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol;ethane;1-[3-[5-methanimidoyl-4-morpholin-4-yl-6-(propan-2-ylamino)-2-pyridinyl]-5-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-chloro-5-[5-ethanimidoyl-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol;ethane;1-[3-[5-methanimidoyl-4-morpholin-4-yl-6-(propan-2-ylamino)-2-pyridinyl]-5-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-chloro-5-[5-ethanimidoyl-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol;ethane;1-[3-[5-methanimidoyl-4-morpholin-4-yl-6-(propan-2-ylamino)-2-pyridinyl]-5-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol is CC.[H]/N=C(\C)c1c(NC2CCOCC2)cc(-c2cc(Cl)cc(OCC(O)CNC)c2)nc1NC(C)C.[H]/N=C/c1c(N2CCOCC2)cc(-c2cc(OCC(O)CNC)cc(C(F)(F)F)c2)nc1NC(C)C.
What is the InChIKey of 1-[3-chloro-5-[5-ethanimidoyl-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol;ethane;1-[3-[5-methanimidoyl-4-morpholin-4-yl-6-(propan-2-ylamino)-2-pyridinyl]-5-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is CTISYYFJWDVPPZ-JDCDEZGMSA-N. The full InChI is InChI=1S/C25H36ClN5O3.C24H32F3N5O3.C2H6/c1-15(2)29-25-24(16(3)27)23(30-19-5-7-33-8-6-19)12-22(31-25)17-9-18(26)11-21(10-17)34-14-20(32)13-28-4;1-15(2)30-23-20(12-28)22(32-4-6-34-7-5-32)11-21(31-23)16-8-17(24(25,26)27)10-19(9-16)35-14-18(33)13-29-3;1-2/h9-12,15,19-20,27-28,32H,5-8,13-14H2,1-4H3,(H2,29,30,31);8-12,15,18,28-29,33H,4-7,13-14H2,1-3H3,(H,30,31);1-2H3/b27-16+;28-12+;.
What are the key properties of 1-[3-chloro-5-[5-ethanimidoyl-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol;ethane;1-[3-[5-methanimidoyl-4-morpholin-4-yl-6-(propan-2-ylamino)-2-pyridinyl]-5-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol?
1-[3-chloro-5-[5-ethanimidoyl-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol;ethane;1-[3-[5-methanimidoyl-4-morpholin-4-yl-6-(propan-2-ylamino)-2-pyridinyl]-5-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 1015.66 g/mol, XLogP of 8.57, 21 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[5-ethanimidoyl-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol;ethane;1-[3-[5-methanimidoyl-4-morpholin-4-yl-6-(propan-2-ylamino)-2-pyridinyl]-5-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 145048220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).