N-[3-[2-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C32H30F3N7O2 — CID 46883718

IUPACN-[3-[2-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCCN5CCOCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H30F3N7O2/c33-32(34,35)25-6-1-5-24(18-25)31(43)39-26-7-2-4-23(19-26)28-9-12-38-30-21-27(40-42(28)30)22-8-11-37-29(20-22)36-10-3-13-41-14-16-44-17-15-41/h1-2,4-9,11-12,18-21H,3,10,13-17H2,(H,36,37)(H,39,43)
InChIKeyFJHJWHQDODDFAU-UHFFFAOYSA-N
MW601.63 g/mol
LogP5.86
Rot. Bonds9

About N-[3-[2-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46883718) has the molecular formula C32H30F3N7O2 and a molecular weight of 601.63 g/mol. Its IUPAC name is N-[3-[2-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46883718
Molecular FormulaC32H30F3N7O2
Molecular Weight601.63 g/mol
Exact Mass601.24
IUPAC NameN-[3-[2-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCCN5CCOCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H30F3N7O2/c33-32(34,35)25-6-1-5-24(18-25)31(43)39-26-7-2-4-23(19-26)28-9-12-38-30-21-27(40-42(28)30)22-8-11-37-29(20-22)36-10-3-13-41-14-16-44-17-15-41/h1-2,4-9,11-12,18-21H,3,10,13-17H2,(H,36,37)(H,39,43)
InChIKeyFJHJWHQDODDFAU-UHFFFAOYSA-N
XLogP5.86
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 55.86
H-Bond Donors ≤ 52
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-[3-[2-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46883718) is N-[3-[2-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCCN5CCOCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[2-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FJHJWHQDODDFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O2/c33-32(34,35)25-6-1-5-24(18-25)31(43)39-26-7-2-4-23(19-26)28-9-12-38-30-21-27(40-42(28)30)22-8-11-37-29(20-22)36-10-3-13-41-14-16-44-17-15-41/h1-2,4-9,11-12,18-21H,3,10,13-17H2,(H,36,37)(H,39,43).
What are the key properties of N-[3-[2-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 601.63 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(3-morpholin-4-ylpropylamino)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46883718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).