1-[4-[2-(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-2-methylpropan-1-one

C23H37N5O — CID 155740329

IUPAC1-[4-[2-(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCCC(C)N1CC2CCC(C1)N2c1ncc(C2CCN(C(=O)C(C)C)CC2)cn1
InChIInChI=1S/C23H37N5O/c1-5-17(4)27-14-20-6-7-21(15-27)28(20)23-24-12-19(13-25-23)18-8-10-26(11-9-18)22(29)16(2)3/h12-13,16-18,20-21H,5-11,14-15H2,1-4H3
InChIKeyILSVNKCWAAJBBC-UHFFFAOYSA-N
MW399.58 g/mol
LogP3.29
Rot. Bonds5

About 1-[4-[2-(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-2-methylpropan-1-one

1-[4-[2-(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 155740329) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-[4-[2-(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID155740329
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC Name1-[4-[2-(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCCC(C)N1CC2CCC(C1)N2c1ncc(C2CCN(C(=O)C(C)C)CC2)cn1
InChIInChI=1S/C23H37N5O/c1-5-17(4)27-14-20-6-7-21(15-27)28(20)23-24-12-19(13-25-23)18-8-10-26(11-9-18)22(29)16(2)3/h12-13,16-18,20-21H,5-11,14-15H2,1-4H3
InChIKeyILSVNKCWAAJBBC-UHFFFAOYSA-N
XLogP3.29
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

2-Cyclopentyl-8-(5-propyl-4-pyrimidinyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70756429
2-Cyclopentyl-9-(5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70786979
(6S)-2-propan-2-yl-8-(5-propylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96398619
(6S)-10-(cyclopropylmethyl)-1-methyl-4-(5-propylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97118902
9-(5-ethyl-2-methylpyrimidin-4-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97153711
Tert-butyl 3-[4-(2-fluoropyrimidin-5-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 166459950
1-[1-(5-Cyclopropylpyrimidin-2-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one
CID 126899902
4-[4-(1-Isobutyrylpiperidin-4-yl)piperazin-1-yl]-5-propylpyrimidine
CID 50961029
2-methyl-8-(5-propylpyrimidin-4-yl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one
CID 50984529
9-Methyl-3-(5-propylpyrimidin-2-YL)-3,9-diazaspiro[5.6]dodecan-10-one
CID 56710364
1'-(5-Isopropylpyrimidin-4-yl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine
CID 56866667
2-[2-(Dimethylamino)ethyl]-9-(5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70733988

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[2-(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-2-methylpropan-1-one (CID 155740329) is 1-[4-[2-(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[2-(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-2-methylpropan-1-one is CCC(C)N1CC2CCC(C1)N2c1ncc(C2CCN(C(=O)C(C)C)CC2)cn1.
What is the InChIKey of 1-[4-[2-(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is ILSVNKCWAAJBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O/c1-5-17(4)27-14-20-6-7-21(15-27)28(20)23-24-12-19(13-25-23)18-8-10-26(11-9-18)22(29)16(2)3/h12-13,16-18,20-21H,5-11,14-15H2,1-4H3.
What are the key properties of 1-[4-[2-(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-2-methylpropan-1-one?
1-[4-[2-(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 399.58 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-butan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 155740329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).