amino-[5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]methanol

C16H13ClF3N5O — CID 162566414

IUPACamino-[5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]methanol
SMILESNc1nccc(-c2cc(C(N)O)c(-c3cc(C(F)(F)F)ccc3Cl)[nH]2)n1
InChIInChI=1S/C16H13ClF3N5O/c17-10-2-1-7(16(18,19)20)5-8(10)13-9(14(21)26)6-12(24-13)11-3-4-23-15(22)25-11/h1-6,14,24,26H,21H2,(H2,22,23,25)
InChIKeyVZJKAQRRDXHTMN-UHFFFAOYSA-N
MW383.76 g/mol
LogP3.34
Rot. Bonds3

About amino-[5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]methanol

amino-[5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]methanol (PubChem CID 162566414) has the molecular formula C16H13ClF3N5O and a molecular weight of 383.76 g/mol. Its IUPAC name is amino-[5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]methanol.

Molecular Properties

Compound Nameamino-[5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]methanol
PubChem CID162566414
Molecular FormulaC16H13ClF3N5O
Molecular Weight383.76 g/mol
Exact Mass383.08
IUPAC Nameamino-[5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]methanol
SMILESNc1nccc(-c2cc(C(N)O)c(-c3cc(C(F)(F)F)ccc3Cl)[nH]2)n1
InChIInChI=1S/C16H13ClF3N5O/c17-10-2-1-7(16(18,19)20)5-8(10)13-9(14(21)26)6-12(24-13)11-3-4-23-15(22)25-11/h1-6,14,24,26H,21H2,(H2,22,23,25)
InChIKeyVZJKAQRRDXHTMN-UHFFFAOYSA-N
XLogP3.34
TPSA113.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 amino-[5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]methanol?
The IUPAC name of amino-[5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]methanol (CID 162566414) is amino-[5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]methanol.
What is the SMILES notation for amino-[5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]methanol?
The canonical SMILES for amino-[5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]methanol is Nc1nccc(-c2cc(C(N)O)c(-c3cc(C(F)(F)F)ccc3Cl)[nH]2)n1.
What is the InChIKey of amino-[5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]methanol?
The InChIKey is VZJKAQRRDXHTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N5O/c17-10-2-1-7(16(18,19)20)5-8(10)13-9(14(21)26)6-12(24-13)11-3-4-23-15(22)25-11/h1-6,14,24,26H,21H2,(H2,22,23,25).
What are the key properties of amino-[5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]methanol?
amino-[5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]methanol has a molecular weight of 383.76 g/mol, XLogP of 3.34, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]methanol is sourced from PubChem (CID 162566414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).