4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-methyl-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide

C24H23F6N7O2 — CID 10370439

IUPAC4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-methyl-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCc1ccc(OCc2ccnc(N)n2)c(N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C24H23F6N7O2/c1-14-2-3-19(39-13-17-4-5-32-21(31)34-17)20(33-14)36-6-8-37(9-7-36)22(38)35-18-11-15(23(25,26)27)10-16(12-18)24(28,29)30/h2-5,10-12H,6-9,13H2,1H3,(H,35,38)(H2,31,32,34)
InChIKeyKLNMANGBZWAHGE-UHFFFAOYSA-N
MW555.48 g/mol
LogP4.73
Rot. Bonds5

About 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-methyl-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-methyl-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 10370439) has the molecular formula C24H23F6N7O2 and a molecular weight of 555.48 g/mol. Its IUPAC name is 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-methyl-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-methyl-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID10370439
Molecular FormulaC24H23F6N7O2
Molecular Weight555.48 g/mol
Exact Mass555.18
IUPAC Name4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-methyl-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCc1ccc(OCc2ccnc(N)n2)c(N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C24H23F6N7O2/c1-14-2-3-19(39-13-17-4-5-32-21(31)34-17)20(33-14)36-6-8-37(9-7-36)22(38)35-18-11-15(23(25,26)27)10-16(12-18)24(28,29)30/h2-5,10-12H,6-9,13H2,1H3,(H,35,38)(H2,31,32,34)
InChIKeyKLNMANGBZWAHGE-UHFFFAOYSA-N
XLogP4.73
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.48
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-methyl-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-methyl-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 10370439) is 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-methyl-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-methyl-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-methyl-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide is Cc1ccc(OCc2ccnc(N)n2)c(N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-methyl-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is KLNMANGBZWAHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N7O2/c1-14-2-3-19(39-13-17-4-5-32-21(31)34-17)20(33-14)36-6-8-37(9-7-36)22(38)35-18-11-15(23(25,26)27)10-16(12-18)24(28,29)30/h2-5,10-12H,6-9,13H2,1H3,(H,35,38)(H2,31,32,34).
What are the key properties of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-methyl-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-methyl-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 555.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-methyl-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 10370439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).