4-(azepan-1-yl)-N-[1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl]pyrimidin-2-amine

C25H31N5O — CID 66904413

IUPAC4-(azepan-1-yl)-N-[1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl]pyrimidin-2-amine
SMILESCOc1ccc2cc(CN3CC(Nc4nccc(N5CCCCCC5)n4)C3)ccc2c1
InChIInChI=1S/C25H31N5O/c1-31-23-9-8-20-14-19(6-7-21(20)15-23)16-29-17-22(18-29)27-25-26-11-10-24(28-25)30-12-4-2-3-5-13-30/h6-11,14-15,22H,2-5,12-13,16-18H2,1H3,(H,26,27,28)
InChIKeyUMIBEFGKODAIHL-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.32
Rot. Bonds6

About 4-(azepan-1-yl)-N-[1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl]pyrimidin-2-amine (PubChem CID 66904413) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl]pyrimidin-2-amine
PubChem CID66904413
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name4-(azepan-1-yl)-N-[1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl]pyrimidin-2-amine
SMILESCOc1ccc2cc(CN3CC(Nc4nccc(N5CCCCCC5)n4)C3)ccc2c1
InChIInChI=1S/C25H31N5O/c1-31-23-9-8-20-14-19(6-7-21(20)15-23)16-29-17-22(18-29)27-25-26-11-10-24(28-25)30-12-4-2-3-5-13-30/h6-11,14-15,22H,2-5,12-13,16-18H2,1H3,(H,26,27,28)
InChIKeyUMIBEFGKODAIHL-UHFFFAOYSA-N
XLogP4.32
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 23086216
4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine
CID 66904697
4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]-2,6-ditert-butylphenol
CID 87198121
3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]benzonitrile
CID 66904531
4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 112892567
4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine
CID 66903517
3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol
CID 23086371
4-(azepan-1-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 23086418
[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-[[3,4-bis(phenylmethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-2-amine
CID 66902816
N-cyclopentyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112884384
4-(azepan-1-yl)-N-[1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]azetidin-3-yl]pyrimidin-2-amine
CID 66904978

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl]pyrimidin-2-amine (CID 66904413) is 4-(azepan-1-yl)-N-[1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl]pyrimidin-2-amine is COc1ccc2cc(CN3CC(Nc4nccc(N5CCCCCC5)n4)C3)ccc2c1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl]pyrimidin-2-amine?
The InChIKey is UMIBEFGKODAIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-31-23-9-8-20-14-19(6-7-21(20)15-23)16-29-17-22(18-29)27-25-26-11-10-24(28-25)30-12-4-2-3-5-13-30/h6-11,14-15,22H,2-5,12-13,16-18H2,1H3,(H,26,27,28).
What are the key properties of 4-(azepan-1-yl)-N-[1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl]pyrimidin-2-amine has a molecular weight of 417.56 g/mol, XLogP of 4.32, 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-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66904413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).