N-[(4-phenylpyrimidin-2-yl)-piperidin-4-ylmethyl]isoquinolin-1-amine

C25H25N5 — CID 67418718

IUPACN-[(4-phenylpyrimidin-2-yl)-piperidin-4-ylmethyl]isoquinolin-1-amine
SMILESc1ccc(-c2ccnc(C(Nc3nccc4ccccc34)C3CCNCC3)n2)cc1
InChIInChI=1S/C25H25N5/c1-2-7-19(8-3-1)22-13-17-28-25(29-22)23(20-10-14-26-15-11-20)30-24-21-9-5-4-6-18(21)12-16-27-24/h1-9,12-13,16-17,20,23,26H,10-11,14-15H2,(H,27,30)
InChIKeyFTSMKRNFXCIROY-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.84
Rot. Bonds5

About N-[(4-phenylpyrimidin-2-yl)-piperidin-4-ylmethyl]isoquinolin-1-amine

N-[(4-phenylpyrimidin-2-yl)-piperidin-4-ylmethyl]isoquinolin-1-amine (PubChem CID 67418718) has the molecular formula C25H25N5 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[(4-phenylpyrimidin-2-yl)-piperidin-4-ylmethyl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-[(4-phenylpyrimidin-2-yl)-piperidin-4-ylmethyl]isoquinolin-1-amine
PubChem CID67418718
Molecular FormulaC25H25N5
Molecular Weight395.51 g/mol
Exact Mass395.21
IUPAC NameN-[(4-phenylpyrimidin-2-yl)-piperidin-4-ylmethyl]isoquinolin-1-amine
SMILESc1ccc(-c2ccnc(C(Nc3nccc4ccccc34)C3CCNCC3)n2)cc1
InChIInChI=1S/C25H25N5/c1-2-7-19(8-3-1)22-13-17-28-25(29-22)23(20-10-14-26-15-11-20)30-24-21-9-5-4-6-18(21)12-16-27-24/h1-9,12-13,16-17,20,23,26H,10-11,14-15H2,(H,27,30)
InChIKeyFTSMKRNFXCIROY-UHFFFAOYSA-N
XLogP4.84
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-phenylpyrimidin-2-yl)-piperidin-4-ylmethyl]isoquinolin-1-amine?
The IUPAC name of N-[(4-phenylpyrimidin-2-yl)-piperidin-4-ylmethyl]isoquinolin-1-amine (CID 67418718) is N-[(4-phenylpyrimidin-2-yl)-piperidin-4-ylmethyl]isoquinolin-1-amine.
What is the SMILES notation for N-[(4-phenylpyrimidin-2-yl)-piperidin-4-ylmethyl]isoquinolin-1-amine?
The canonical SMILES for N-[(4-phenylpyrimidin-2-yl)-piperidin-4-ylmethyl]isoquinolin-1-amine is c1ccc(-c2ccnc(C(Nc3nccc4ccccc34)C3CCNCC3)n2)cc1.
What is the InChIKey of N-[(4-phenylpyrimidin-2-yl)-piperidin-4-ylmethyl]isoquinolin-1-amine?
The InChIKey is FTSMKRNFXCIROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5/c1-2-7-19(8-3-1)22-13-17-28-25(29-22)23(20-10-14-26-15-11-20)30-24-21-9-5-4-6-18(21)12-16-27-24/h1-9,12-13,16-17,20,23,26H,10-11,14-15H2,(H,27,30).
What are the key properties of N-[(4-phenylpyrimidin-2-yl)-piperidin-4-ylmethyl]isoquinolin-1-amine?
N-[(4-phenylpyrimidin-2-yl)-piperidin-4-ylmethyl]isoquinolin-1-amine has a molecular weight of 395.51 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenylpyrimidin-2-yl)-piperidin-4-ylmethyl]isoquinolin-1-amine is sourced from PubChem (CID 67418718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).