N'-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-N'-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzohydrazide

C45H46ClF3N12O3 — CID 87583222

IUPACN'-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-N'-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzohydrazide
SMILESCc1ccc(N(C(=O)c2cccc(C(F)(F)F)c2)N(CCN2CCOCC2)c2cc(-c3cccnc3Cl)ncn2)cc1Nc1ncccc1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C45H46ClF3N12O3/c1-31-9-10-34(26-37(31)57-43-36(8-4-12-52-43)38-27-40(55-29-53-38)50-13-14-58-17-21-63-22-18-58)61(44(62)32-5-2-6-33(25-32)45(47,48)49)60(16-15-59-19-23-64-24-20-59)41-28-39(54-30-56-41)35-7-3-11-51-42(35)46/h2-12,25-30H,13-24H2,1H3,(H,52,57)(H,50,53,55)
InChIKeyJVPWMQJYSOPGOL-UHFFFAOYSA-N
MW895.39 g/mol
LogP7.26
Rot. Bonds15

About N'-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-N'-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzohydrazide

N'-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-N'-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzohydrazide (PubChem CID 87583222) has the molecular formula C45H46ClF3N12O3 and a molecular weight of 895.39 g/mol. Its IUPAC name is N'-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-N'-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzohydrazide.

Molecular Properties

Compound NameN'-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-N'-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzohydrazide
PubChem CID87583222
Molecular FormulaC45H46ClF3N12O3
Molecular Weight895.39 g/mol
Exact Mass894.35
IUPAC NameN'-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-N'-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzohydrazide
SMILESCc1ccc(N(C(=O)c2cccc(C(F)(F)F)c2)N(CCN2CCOCC2)c2cc(-c3cccnc3Cl)ncn2)cc1Nc1ncccc1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C45H46ClF3N12O3/c1-31-9-10-34(26-37(31)57-43-36(8-4-12-52-43)38-27-40(55-29-53-38)50-13-14-58-17-21-63-22-18-58)61(44(62)32-5-2-6-33(25-32)45(47,48)49)60(16-15-59-19-23-64-24-20-59)41-28-39(54-30-56-41)35-7-3-11-51-42(35)46/h2-12,25-30H,13-24H2,1H3,(H,52,57)(H,50,53,55)
InChIKeyJVPWMQJYSOPGOL-UHFFFAOYSA-N
XLogP7.26
TPSA149.89 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.39
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-N'-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzohydrazide?
The IUPAC name of N'-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-N'-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzohydrazide (CID 87583222) is N'-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-N'-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzohydrazide.
What is the SMILES notation for N'-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-N'-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzohydrazide?
The canonical SMILES for N'-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-N'-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzohydrazide is Cc1ccc(N(C(=O)c2cccc(C(F)(F)F)c2)N(CCN2CCOCC2)c2cc(-c3cccnc3Cl)ncn2)cc1Nc1ncccc1-c1cc(NCCN2CCOCC2)ncn1.
What is the InChIKey of N'-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-N'-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzohydrazide?
The InChIKey is JVPWMQJYSOPGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46ClF3N12O3/c1-31-9-10-34(26-37(31)57-43-36(8-4-12-52-43)38-27-40(55-29-53-38)50-13-14-58-17-21-63-22-18-58)61(44(62)32-5-2-6-33(25-32)45(47,48)49)60(16-15-59-19-23-64-24-20-59)41-28-39(54-30-56-41)35-7-3-11-51-42(35)46/h2-12,25-30H,13-24H2,1H3,(H,52,57)(H,50,53,55).
What are the key properties of N'-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-N'-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzohydrazide?
N'-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-N'-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzohydrazide has a molecular weight of 895.39 g/mol, XLogP of 7.26, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-N'-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzohydrazide is sourced from PubChem (CID 87583222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).