3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol

C22H31N5O — CID 23086371

IUPAC3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol
SMILESOc1cccc(CN2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)c1
InChIInChI=1S/C22H31N5O/c28-20-9-5-7-18(15-20)16-26-12-6-8-19(17-26)24-22-23-11-10-21(25-22)27-13-3-1-2-4-14-27/h5,7,9-11,15,19,28H,1-4,6,8,12-14,16-17H2,(H,23,24,25)
InChIKeyDCNZYUSXCMNNFH-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.64
Rot. Bonds5

About 3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol

3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol (PubChem CID 23086371) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol
PubChem CID23086371
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol
SMILESOc1cccc(CN2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)c1
InChIInChI=1S/C22H31N5O/c28-20-9-5-7-18(15-20)16-26-12-6-8-19(17-26)24-22-23-11-10-21(25-22)27-13-3-1-2-4-14-27/h5,7,9-11,15,19,28H,1-4,6,8,12-14,16-17H2,(H,23,24,25)
InChIKeyDCNZYUSXCMNNFH-UHFFFAOYSA-N
XLogP3.64
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol
CID 23086074
4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine
CID 66903517
[4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid
CID 23086415
4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 23086216
4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 23086015
3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]benzonitrile
CID 66904531
4-(azepan-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 66903863
4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]-2,6-ditert-butylphenol
CID 87198121
N-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-4-morpholin-4-ylpyrimidin-2-amine
CID 171995172
N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-morpholin-4-ylpyrimidin-2-amine
CID 171996210
4-(azepan-1-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 23086418
4-(azepan-1-yl)-N-[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-2-amine
CID 66902816

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol?
The IUPAC name of 3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol (CID 23086371) is 3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol is Oc1cccc(CN2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)c1.
What is the InChIKey of 3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol?
The InChIKey is DCNZYUSXCMNNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c28-20-9-5-7-18(15-20)16-26-12-6-8-19(17-26)24-22-23-11-10-21(25-22)27-13-3-1-2-4-14-27/h5,7,9-11,15,19,28H,1-4,6,8,12-14,16-17H2,(H,23,24,25).
What are the key properties of 3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol?
3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol has a molecular weight of 381.52 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 23086371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).