N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboximidamide

C29H28ClF3N6O — CID 155479031

IUPACN-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboximidamide
SMILES[H]/N=C(/c1ccc(C(F)(F)F)nc1)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C(C)C
InChIInChI=1S/C29H28ClF3N6O/c1-18(2)39(27(34)22-7-9-26(37-16-22)29(31,32)33)17-20-4-3-5-21(14-20)24-11-13-36-28(38-24)35-12-10-19-6-8-25(40)23(30)15-19/h3-9,11,13-16,18,34,40H,10,12,17H2,1-2H3,(H,35,36,38)/b34-27-
InChIKeyYJXBTLBBHLRWAF-YLHCSOALSA-N
MW569.03 g/mol
LogP6.81
Rot. Bonds9

About N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboximidamide

N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboximidamide (PubChem CID 155479031) has the molecular formula C29H28ClF3N6O and a molecular weight of 569.03 g/mol. Its IUPAC name is N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboximidamide.

Molecular Properties

Compound NameN-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboximidamide
PubChem CID155479031
Molecular FormulaC29H28ClF3N6O
Molecular Weight569.03 g/mol
Exact Mass568.20
IUPAC NameN-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboximidamide
SMILES[H]/N=C(/c1ccc(C(F)(F)F)nc1)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C(C)C
InChIInChI=1S/C29H28ClF3N6O/c1-18(2)39(27(34)22-7-9-26(37-16-22)29(31,32)33)17-20-4-3-5-21(14-20)24-11-13-36-28(38-24)35-12-10-19-6-8-25(40)23(30)15-19/h3-9,11,13-16,18,34,40H,10,12,17H2,1-2H3,(H,35,36,38)/b34-27-
InChIKeyYJXBTLBBHLRWAF-YLHCSOALSA-N
XLogP6.81
TPSA98.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.03
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboximidamide?
The IUPAC name of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboximidamide (CID 155479031) is N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboximidamide.
What is the SMILES notation for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboximidamide?
The canonical SMILES for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboximidamide is [H]/N=C(/c1ccc(C(F)(F)F)nc1)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C(C)C.
What is the InChIKey of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboximidamide?
The InChIKey is YJXBTLBBHLRWAF-YLHCSOALSA-N. The full InChI is InChI=1S/C29H28ClF3N6O/c1-18(2)39(27(34)22-7-9-26(37-16-22)29(31,32)33)17-20-4-3-5-21(14-20)24-11-13-36-28(38-24)35-12-10-19-6-8-25(40)23(30)15-19/h3-9,11,13-16,18,34,40H,10,12,17H2,1-2H3,(H,35,36,38)/b34-27-.
What are the key properties of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboximidamide?
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboximidamide has a molecular weight of 569.03 g/mol, XLogP of 6.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboximidamide is sourced from PubChem (CID 155479031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).