N-benzyl-5-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C26H30F3N5O2 — CID 44526761

IUPACN-benzyl-5-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCC(NCc2cccc(-c3cnc(NCc4ccccc4)nc3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N5.C2HF3O2/c1-29-12-10-23(11-13-29)25-16-20-8-5-9-21(14-20)22-17-27-24(28-18-22)26-15-19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-9,14,17-18,23,25H,10-13,15-16H2,1H3,(H,26,27,28);(H,6,7)
InChIKeyWJASVJFGJFADOB-UHFFFAOYSA-N
MW501.55 g/mol
LogP4.57
Rot. Bonds7

About N-benzyl-5-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-benzyl-5-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 44526761) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-benzyl-5-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-5-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID44526761
Molecular FormulaC26H30F3N5O2
Molecular Weight501.55 g/mol
Exact Mass501.24
IUPAC NameN-benzyl-5-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCC(NCc2cccc(-c3cnc(NCc4ccccc4)nc3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N5.C2HF3O2/c1-29-12-10-23(11-13-29)25-16-20-8-5-9-21(14-20)22-17-27-24(28-18-22)26-15-19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-9,14,17-18,23,25H,10-13,15-16H2,1H3,(H,26,27,28);(H,6,7)
InChIKeyWJASVJFGJFADOB-UHFFFAOYSA-N
XLogP4.57
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-5-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 44526761) is N-benzyl-5-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-5-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-5-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is CN1CCC(NCc2cccc(-c3cnc(NCc4ccccc4)nc3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-5-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is WJASVJFGJFADOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5.C2HF3O2/c1-29-12-10-23(11-13-29)25-16-20-8-5-9-21(14-20)22-17-27-24(28-18-22)26-15-19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-9,14,17-18,23,25H,10-13,15-16H2,1H3,(H,26,27,28);(H,6,7).
What are the key properties of N-benzyl-5-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-benzyl-5-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 501.55 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).