4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine

C23H33N5O — CID 23086216

IUPAC4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
SMILESCOc1ccc(CN2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)cc1
InChIInChI=1S/C23H33N5O/c1-29-21-10-8-19(9-11-21)17-27-14-6-7-20(18-27)25-23-24-13-12-22(26-23)28-15-4-2-3-5-16-28/h8-13,20H,2-7,14-18H2,1H3,(H,24,25,26)
InChIKeyMFSAKNNJXVDFFD-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.94
Rot. Bonds6

About 4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine (PubChem CID 23086216) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
PubChem CID23086216
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
SMILESCOc1ccc(CN2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)cc1
InChIInChI=1S/C23H33N5O/c1-29-21-10-8-19(9-11-21)17-27-14-6-7-20(18-27)25-23-24-13-12-22(26-23)28-15-4-2-3-5-16-28/h8-13,20H,2-7,14-18H2,1H3,(H,24,25,26)
InChIKeyMFSAKNNJXVDFFD-UHFFFAOYSA-N
XLogP3.94
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azepan-1-yl)-N-[1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl]pyrimidin-2-amine
CID 66904413
[4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid
CID 23086415
4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine
CID 66903517
4-(azepan-1-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 23086418
4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine
CID 66904697
3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol
CID 23086371
4-(azepan-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 66903863
4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 23086015
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 66903209
4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 112892567
4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine
CID 23086135
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-benzyl-3-methylpiperidin-4-yl)azepan-3-amine
CID 66904103

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine (CID 23086216) is 4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine is COc1ccc(CN2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)cc1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is MFSAKNNJXVDFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-29-21-10-8-19(9-11-21)17-27-14-6-7-20(18-27)25-23-24-13-12-22(26-23)28-15-4-2-3-5-16-28/h8-13,20H,2-7,14-18H2,1H3,(H,24,25,26).
What are the key properties of 4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 395.55 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 23086216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).