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

C23H35N5 — CID 66904978

IUPAC4-(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
SMILESCC1(C)[C@H]2CC=C(CN3CC(Nc4nccc(N5CCCCCC5)n4)C3)[C@H]1C2
InChIInChI=1S/C23H35N5/c1-23(2)18-8-7-17(20(23)13-18)14-27-15-19(16-27)25-22-24-10-9-21(26-22)28-11-5-3-4-6-12-28/h7,9-10,18-20H,3-6,8,11-16H2,1-2H3,(H,24,25,26)/t18-,20+/m0/s1
InChIKeyIZRGIXWZJKXVEO-AZUAARDMSA-N
MW381.57 g/mol
LogP3.95
Rot. Bonds5

About 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

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 (PubChem CID 66904978) has the molecular formula C23H35N5 and a molecular weight of 381.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID66904978
Molecular FormulaC23H35N5
Molecular Weight381.57 g/mol
Exact Mass381.29
IUPAC Name4-(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
SMILESCC1(C)[C@H]2CC=C(CN3CC(Nc4nccc(N5CCCCCC5)n4)C3)[C@H]1C2
InChIInChI=1S/C23H35N5/c1-23(2)18-8-7-17(20(23)13-18)14-27-15-19(16-27)25-22-24-10-9-21(26-22)28-11-5-3-4-6-12-28/h7,9-10,18-20H,3-6,8,11-16H2,1-2H3,(H,24,25,26)/t18-,20+/m0/s1
InChIKeyIZRGIXWZJKXVEO-AZUAARDMSA-N
XLogP3.95
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine
CID 66904697
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]azetidin-1-yl]methyl]-2,6-ditert-butylphenol
CID 87198121
4-(azepan-1-yl)-N-[1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl]pyrimidin-2-amine
CID 66904413
4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903182
4-(azepan-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 66903863
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
4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine
CID 23086135
3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]benzonitrile
CID 66904531
4-(azepan-1-yl)-N-[1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 23086210
4-(azepan-1-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 23086418

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)[C@H]2CC=C(CN3CC(Nc4nccc(N5CCCCCC5)n4)C3)[C@H]1C2.
What is the InChIKey of 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?
The InChIKey is IZRGIXWZJKXVEO-AZUAARDMSA-N. The full InChI is InChI=1S/C23H35N5/c1-23(2)18-8-7-17(20(23)13-18)14-27-15-19(16-27)25-22-24-10-9-21(26-22)28-11-5-3-4-6-12-28/h7,9-10,18-20H,3-6,8,11-16H2,1-2H3,(H,24,25,26)/t18-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 381.57 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66904978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).