cyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

C19H29N5O — CID 155545888

IUPACcyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCCNc1ncc(CN2C[C@@H]3CC[C@H]2CN(C(=O)C2CCC2)C3)cn1
InChIInChI=1S/C19H29N5O/c1-2-20-19-21-8-15(9-22-19)12-23-10-14-6-7-17(23)13-24(11-14)18(25)16-4-3-5-16/h8-9,14,16-17H,2-7,10-13H2,1H3,(H,20,21,22)/t14-,17-/m0/s1
InChIKeyAMKRCUPHCZDZEZ-YOEHRIQHSA-N
MW343.48 g/mol
LogP2.13
Rot. Bonds5

About cyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

cyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (PubChem CID 155545888) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is cyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
PubChem CID155545888
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Namecyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCCNc1ncc(CN2C[C@@H]3CC[C@H]2CN(C(=O)C2CCC2)C3)cn1
InChIInChI=1S/C19H29N5O/c1-2-20-19-21-8-15(9-22-19)12-23-10-14-6-7-17(23)13-24(11-14)18(25)16-4-3-5-16/h8-9,14,16-17H,2-7,10-13H2,1H3,(H,20,21,22)/t14-,17-/m0/s1
InChIKeyAMKRCUPHCZDZEZ-YOEHRIQHSA-N
XLogP2.13
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The IUPAC name of cyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (CID 155545888) is cyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.
What is the SMILES notation for cyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The canonical SMILES for cyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is CCNc1ncc(CN2C[C@@H]3CC[C@H]2CN(C(=O)C2CCC2)C3)cn1.
What is the InChIKey of cyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The InChIKey is AMKRCUPHCZDZEZ-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H29N5O/c1-2-20-19-21-8-15(9-22-19)12-23-10-14-6-7-17(23)13-24(11-14)18(25)16-4-3-5-16/h8-9,14,16-17H,2-7,10-13H2,1H3,(H,20,21,22)/t14-,17-/m0/s1.
What are the key properties of cyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
cyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone has a molecular weight of 343.48 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is sourced from PubChem (CID 155545888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).