N-[4-methyl-3-[[4-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C31H32F3N7O2 — CID 58774816

IUPACN-[4-methyl-3-[[4-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nccc(-c2ccc(NCCCN3CCOCC3)nc2)n1
InChIInChI=1S/C31H32F3N7O2/c1-21-6-8-25(38-29(42)22-4-2-5-24(18-22)31(32,33)34)19-27(21)40-30-36-12-10-26(39-30)23-7-9-28(37-20-23)35-11-3-13-41-14-16-43-17-15-41/h2,4-10,12,18-20H,3,11,13-17H2,1H3,(H,35,37)(H,38,42)(H,36,39,40)
InChIKeyAZIVOFKVXXZHKL-UHFFFAOYSA-N
MW591.64 g/mol
LogP6.00
Rot. Bonds10

About N-[4-methyl-3-[[4-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[4-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58774816) has the molecular formula C31H32F3N7O2 and a molecular weight of 591.64 g/mol. Its IUPAC name is N-[4-methyl-3-[[4-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[4-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID58774816
Molecular FormulaC31H32F3N7O2
Molecular Weight591.64 g/mol
Exact Mass591.26
IUPAC NameN-[4-methyl-3-[[4-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nccc(-c2ccc(NCCCN3CCOCC3)nc2)n1
InChIInChI=1S/C31H32F3N7O2/c1-21-6-8-25(38-29(42)22-4-2-5-24(18-22)31(32,33)34)19-27(21)40-30-36-12-10-26(39-30)23-7-9-28(37-20-23)35-11-3-13-41-14-16-43-17-15-41/h2,4-10,12,18-20H,3,11,13-17H2,1H3,(H,35,37)(H,38,42)(H,36,39,40)
InChIKeyAZIVOFKVXXZHKL-UHFFFAOYSA-N
XLogP6.00
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.64
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[4-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[4-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 58774816) is N-[4-methyl-3-[[4-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[4-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[4-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nccc(-c2ccc(NCCCN3CCOCC3)nc2)n1.
What is the InChIKey of N-[4-methyl-3-[[4-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is AZIVOFKVXXZHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O2/c1-21-6-8-25(38-29(42)22-4-2-5-24(18-22)31(32,33)34)19-27(21)40-30-36-12-10-26(39-30)23-7-9-28(37-20-23)35-11-3-13-41-14-16-43-17-15-41/h2,4-10,12,18-20H,3,11,13-17H2,1H3,(H,35,37)(H,38,42)(H,36,39,40).
What are the key properties of N-[4-methyl-3-[[4-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[4-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 591.64 g/mol, XLogP of 6.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[4-[6-(3-morpholin-4-ylpropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58774816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).