N-[4-[2-[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]anilino]ethyl]morpholin-3-yl]-2-(trifluoromethyl)benzamide

C45H46ClF3N12O3 — CID 87583223

IUPACN-[4-[2-[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]anilino]ethyl]morpholin-3-yl]-2-(trifluoromethyl)benzamide
SMILESCc1ccc(N(CCN2CCOCC2NC(=O)c2ccccc2C(F)(F)F)c2cc(-c3cccnc3Cl)ncn2)cc1Nc1ncccc1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C45H46ClF3N12O3/c1-30-10-11-31(24-36(30)57-43-34(8-5-13-52-43)37-25-39(55-28-53-37)50-14-15-59-18-21-63-22-19-59)61(40-26-38(54-29-56-40)33-7-4-12-51-42(33)46)17-16-60-20-23-64-27-41(60)58-44(62)32-6-2-3-9-35(32)45(47,48)49/h2-13,24-26,28-29,41H,14-23,27H2,1H3,(H,52,57)(H,58,62)(H,50,53,55)
InChIKeyLGOFSDQHORESME-UHFFFAOYSA-N
MW895.39 g/mol
LogP7.09
Rot. Bonds15

About N-[4-[2-[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]anilino]ethyl]morpholin-3-yl]-2-(trifluoromethyl)benzamide

N-[4-[2-[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]anilino]ethyl]morpholin-3-yl]-2-(trifluoromethyl)benzamide (PubChem CID 87583223) has the molecular formula C45H46ClF3N12O3 and a molecular weight of 895.39 g/mol. Its IUPAC name is N-[4-[2-[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]anilino]ethyl]morpholin-3-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[2-[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]anilino]ethyl]morpholin-3-yl]-2-(trifluoromethyl)benzamide
PubChem CID87583223
Molecular FormulaC45H46ClF3N12O3
Molecular Weight895.39 g/mol
Exact Mass894.35
IUPAC NameN-[4-[2-[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]anilino]ethyl]morpholin-3-yl]-2-(trifluoromethyl)benzamide
SMILESCc1ccc(N(CCN2CCOCC2NC(=O)c2ccccc2C(F)(F)F)c2cc(-c3cccnc3Cl)ncn2)cc1Nc1ncccc1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C45H46ClF3N12O3/c1-30-10-11-31(24-36(30)57-43-34(8-5-13-52-43)37-25-39(55-28-53-37)50-14-15-59-18-21-63-22-19-59)61(40-26-38(54-29-56-40)33-7-4-12-51-42(33)46)17-16-60-20-23-64-27-41(60)58-44(62)32-6-2-3-9-35(32)45(47,48)49/h2-13,24-26,28-29,41H,14-23,27H2,1H3,(H,52,57)(H,58,62)(H,50,53,55)
InChIKeyLGOFSDQHORESME-UHFFFAOYSA-N
XLogP7.09
TPSA158.68 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.39
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]anilino]ethyl]morpholin-3-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[2-[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]anilino]ethyl]morpholin-3-yl]-2-(trifluoromethyl)benzamide (CID 87583223) is N-[4-[2-[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]anilino]ethyl]morpholin-3-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[2-[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]anilino]ethyl]morpholin-3-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[2-[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]anilino]ethyl]morpholin-3-yl]-2-(trifluoromethyl)benzamide is Cc1ccc(N(CCN2CCOCC2NC(=O)c2ccccc2C(F)(F)F)c2cc(-c3cccnc3Cl)ncn2)cc1Nc1ncccc1-c1cc(NCCN2CCOCC2)ncn1.
What is the InChIKey of N-[4-[2-[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]anilino]ethyl]morpholin-3-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is LGOFSDQHORESME-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46ClF3N12O3/c1-30-10-11-31(24-36(30)57-43-34(8-5-13-52-43)37-25-39(55-28-53-37)50-14-15-59-18-21-63-22-19-59)61(40-26-38(54-29-56-40)33-7-4-12-51-42(33)46)17-16-60-20-23-64-27-41(60)58-44(62)32-6-2-3-9-35(32)45(47,48)49/h2-13,24-26,28-29,41H,14-23,27H2,1H3,(H,52,57)(H,58,62)(H,50,53,55).
What are the key properties of N-[4-[2-[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]anilino]ethyl]morpholin-3-yl]-2-(trifluoromethyl)benzamide?
N-[4-[2-[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]anilino]ethyl]morpholin-3-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 895.39 g/mol, XLogP of 7.09, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]anilino]ethyl]morpholin-3-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 87583223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).