3-[(S)-amino-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]methyl]-5-(trifluoromethyl)phenol

C21H22F3N5O2 — CID 156526963

IUPAC3-[(S)-amino-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]methyl]-5-(trifluoromethyl)phenol
SMILESCc1nnc(N[C@H](N)c2cc(O)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ccc12
InChIInChI=1S/C21H22F3N5O2/c1-12-17-3-2-15(29-4-6-31-7-5-29)11-18(17)20(28-27-12)26-19(25)13-8-14(21(22,23)24)10-16(30)9-13/h2-3,8-11,19,30H,4-7,25H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyNCRPVAUCZWRYNB-IBGZPJMESA-N
MW433.43 g/mol
LogP3.57
Rot. Bonds4

About 3-[(S)-amino-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]methyl]-5-(trifluoromethyl)phenol

3-[(S)-amino-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]methyl]-5-(trifluoromethyl)phenol (PubChem CID 156526963) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 3-[(S)-amino-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]methyl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[(S)-amino-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]methyl]-5-(trifluoromethyl)phenol
PubChem CID156526963
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name3-[(S)-amino-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]methyl]-5-(trifluoromethyl)phenol
SMILESCc1nnc(N[C@H](N)c2cc(O)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ccc12
InChIInChI=1S/C21H22F3N5O2/c1-12-17-3-2-15(29-4-6-31-7-5-29)11-18(17)20(28-27-12)26-19(25)13-8-14(21(22,23)24)10-16(30)9-13/h2-3,8-11,19,30H,4-7,25H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyNCRPVAUCZWRYNB-IBGZPJMESA-N
XLogP3.57
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]methyl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[(S)-amino-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]methyl]-5-(trifluoromethyl)phenol (CID 156526963) is 3-[(S)-amino-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]methyl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[(S)-amino-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]methyl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[(S)-amino-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]methyl]-5-(trifluoromethyl)phenol is Cc1nnc(N[C@H](N)c2cc(O)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ccc12.
What is the InChIKey of 3-[(S)-amino-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]methyl]-5-(trifluoromethyl)phenol?
The InChIKey is NCRPVAUCZWRYNB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-12-17-3-2-15(29-4-6-31-7-5-29)11-18(17)20(28-27-12)26-19(25)13-8-14(21(22,23)24)10-16(30)9-13/h2-3,8-11,19,30H,4-7,25H2,1H3,(H,26,28)/t19-/m0/s1.
What are the key properties of 3-[(S)-amino-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]methyl]-5-(trifluoromethyl)phenol?
3-[(S)-amino-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]methyl]-5-(trifluoromethyl)phenol has a molecular weight of 433.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]methyl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 156526963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).