N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide;N-[5-chloro-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide

C58H58Cl2F2N14O4 — CID 159402300

IUPACN-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide;N-[5-chloro-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(Cl)ccc3N(C)[C@@H]3CCN(C)C3)c2)n1.CNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(Cl)ccc3N(C)[C@H]3CCN(C)C3)c2)n1
InChIInChI=1S/2C29H29ClFN7O2/c2*1-32-29-34-13-10-24(36-29)21-5-4-12-33-28(21)40-20-7-8-23(31)22(16-20)27(39)35-25-15-18(30)6-9-26(25)38(3)19-11-14-37(2)17-19/h2*4-10,12-13,15-16,19H,11,14,17H2,1-3H3,(H,35,39)(H,32,34,36)/t2*19-/m10/s1
InChIKeyLNMNXNPOLCWCND-OYPHMNEHSA-N
MW1124.10 g/mol
LogP11.12
Rot. Bonds16

About N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide;N-[5-chloro-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide

N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide;N-[5-chloro-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide (PubChem CID 159402300) has the molecular formula C58H58Cl2F2N14O4 and a molecular weight of 1124.10 g/mol. Its IUPAC name is N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide;N-[5-chloro-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide.

Molecular Properties

Compound NameN-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide;N-[5-chloro-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide
PubChem CID159402300
Molecular FormulaC58H58Cl2F2N14O4
Molecular Weight1124.10 g/mol
Exact Mass1122.41
IUPAC NameN-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide;N-[5-chloro-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(Cl)ccc3N(C)[C@@H]3CCN(C)C3)c2)n1.CNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(Cl)ccc3N(C)[C@H]3CCN(C)C3)c2)n1
InChIInChI=1S/2C29H29ClFN7O2/c2*1-32-29-34-13-10-24(36-29)21-5-4-12-33-28(21)40-20-7-8-23(31)22(16-20)27(39)35-25-15-18(30)6-9-26(25)38(3)19-11-14-37(2)17-19/h2*4-10,12-13,15-16,19H,11,14,17H2,1-3H3,(H,35,39)(H,32,34,36)/t2*19-/m10/s1
InChIKeyLNMNXNPOLCWCND-OYPHMNEHSA-N
XLogP11.12
TPSA191.02 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.10
LogP ≤ 511.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide;N-[5-chloro-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide with MolForge

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Related Compounds

2-(Methylamino)pyrimidine 57
CID 16108996
2-(Methylamino)pyrimidine 52
CID 23646931
2-(Methylamino)pyrimidine 53
CID 23646932
2-(Methylamino)pyrimidine 54
CID 23646933
N-(3-chloro-4-fluorophenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzamide
CID 58396228
N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluorobenzamide
CID 58396229
4-chloro-3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 58396254
N-[5-chloro-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]phenyl]-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluorobenzamide
CID 58396435
N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide
CID 58396684
N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide
CID 58396686
5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluoro-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
CID 58396875
N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide
CID 58397136

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide;N-[5-chloro-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide?
The IUPAC name of N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide;N-[5-chloro-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide (CID 159402300) is N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide;N-[5-chloro-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide.
What is the SMILES notation for N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide;N-[5-chloro-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide?
The canonical SMILES for N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide;N-[5-chloro-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide is CNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(Cl)ccc3N(C)[C@@H]3CCN(C)C3)c2)n1.CNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(Cl)ccc3N(C)[C@H]3CCN(C)C3)c2)n1.
What is the InChIKey of N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide;N-[5-chloro-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide?
The InChIKey is LNMNXNPOLCWCND-OYPHMNEHSA-N. The full InChI is InChI=1S/2C29H29ClFN7O2/c2*1-32-29-34-13-10-24(36-29)21-5-4-12-33-28(21)40-20-7-8-23(31)22(16-20)27(39)35-25-15-18(30)6-9-26(25)38(3)19-11-14-37(2)17-19/h2*4-10,12-13,15-16,19H,11,14,17H2,1-3H3,(H,35,39)(H,32,34,36)/t2*19-/m10/s1.
What are the key properties of N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide;N-[5-chloro-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide?
N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide;N-[5-chloro-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide has a molecular weight of 1124.10 g/mol, XLogP of 11.12, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide;N-[5-chloro-2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide is sourced from PubChem (CID 159402300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).