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

C29H29ClFN7O2 — CID 58396435

IUPACN-[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
SMILESCCc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(Cl)ccc3N(C)[C@H]3CCN(C)C3)c2)n1
InChIInChI=1S/C29H29ClFN7O2/c1-4-26-33-17-34-27(36-26)21-6-5-12-32-29(21)40-20-8-9-23(31)22(15-20)28(39)35-24-14-18(30)7-10-25(24)38(3)19-11-13-37(2)16-19/h5-10,12,14-15,17,19H,4,11,13,16H2,1-3H3,(H,35,39)/t19-/m0/s1
InChIKeyUVCNXANKTFIRKO-IBGZPJMESA-N
MW562.05 g/mol
LogP5.47
Rot. Bonds8

About 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

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 (PubChem CID 58396435) has the molecular formula C29H29ClFN7O2 and a molecular weight of 562.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID58396435
Molecular FormulaC29H29ClFN7O2
Molecular Weight562.05 g/mol
Exact Mass561.21
IUPAC NameN-[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
SMILESCCc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(Cl)ccc3N(C)[C@H]3CCN(C)C3)c2)n1
InChIInChI=1S/C29H29ClFN7O2/c1-4-26-33-17-34-27(36-26)21-6-5-12-32-29(21)40-20-8-9-23(31)22(15-20)28(39)35-24-14-18(30)7-10-25(24)38(3)19-11-13-37(2)16-19/h5-10,12,14-15,17,19H,4,11,13,16H2,1-3H3,(H,35,39)/t19-/m0/s1
InChIKeyUVCNXANKTFIRKO-IBGZPJMESA-N
XLogP5.47
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.05
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-(Methylamino)pyrimidine 57
CID 16108996
2-(Methylamino)pyrimidine 58
CID 16108997
4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108998
N-(2-((3-(dimethylamino)propyl)(methyl)amino)-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)benzamide
CID 16108999
2-fluoro-5-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16109000
N-(2-((3-(dimethylamino)propyl)(methyl)amino)-5-(trifluoromethyl)phenyl)-2-fluoro-5-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)benzamide
CID 16109001
N-(2-((3-(Dimethylamino)propyl)(methyl)amino)-5-isopropylphenyl)2-fluoro-5-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)benzamide
CID 16109002
N-(5-cyclopropyl-2-((3-(dimethylamino)propyl)(methyl)amino)phenyl)-2-fluoro-5-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)benzamide
CID 16109003
2-(Methylamino)pyrimidine 52
CID 23646931
2-(Methylamino)pyrimidine 53
CID 23646932
2-(Methylamino)pyrimidine 54
CID 23646933
2-(Methylamino)triazine 59
CID 23646935

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ncnc(-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-[(3S)-1-methylpyrrolidin-3-yl]amino]phenyl]-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluorobenzamide?
The InChIKey is UVCNXANKTFIRKO-IBGZPJMESA-N. The full InChI is InChI=1S/C29H29ClFN7O2/c1-4-26-33-17-34-27(36-26)21-6-5-12-32-29(21)40-20-8-9-23(31)22(15-20)28(39)35-24-14-18(30)7-10-25(24)38(3)19-11-13-37(2)16-19/h5-10,12,14-15,17,19H,4,11,13,16H2,1-3H3,(H,35,39)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 562.05 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58396435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).