1,4-diazepan-1-yl-[2-[3-(3-methylimidazol-4-yl)piperidin-1-yl]pyrimidin-5-yl]methanone

C19H27N7O — CID 167860507

IUPAC1,4-diazepan-1-yl-[2-[3-(3-methylimidazol-4-yl)piperidin-1-yl]pyrimidin-5-yl]methanone
SMILESCn1cncc1C1CCCN(c2ncc(C(=O)N3CCCNCC3)cn2)C1
InChIInChI=1S/C19H27N7O/c1-24-14-21-12-17(24)15-4-2-7-26(13-15)19-22-10-16(11-23-19)18(27)25-8-3-5-20-6-9-25/h10-12,14-15,20H,2-9,13H2,1H3
InChIKeyNVQFHICXVQEONA-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.03
Rot. Bonds3

About 1,4-diazepan-1-yl-[2-[3-(3-methylimidazol-4-yl)piperidin-1-yl]pyrimidin-5-yl]methanone

1,4-diazepan-1-yl-[2-[3-(3-methylimidazol-4-yl)piperidin-1-yl]pyrimidin-5-yl]methanone (PubChem CID 167860507) has the molecular formula C19H27N7O and a molecular weight of 369.47 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[2-[3-(3-methylimidazol-4-yl)piperidin-1-yl]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[2-[3-(3-methylimidazol-4-yl)piperidin-1-yl]pyrimidin-5-yl]methanone
PubChem CID167860507
Molecular FormulaC19H27N7O
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name1,4-diazepan-1-yl-[2-[3-(3-methylimidazol-4-yl)piperidin-1-yl]pyrimidin-5-yl]methanone
SMILESCn1cncc1C1CCCN(c2ncc(C(=O)N3CCCNCC3)cn2)C1
InChIInChI=1S/C19H27N7O/c1-24-14-21-12-17(24)15-4-2-7-26(13-15)19-22-10-16(11-23-19)18(27)25-8-3-5-20-6-9-25/h10-12,14-15,20H,2-9,13H2,1H3
InChIKeyNVQFHICXVQEONA-UHFFFAOYSA-N
XLogP1.03
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone
CID 83883938
1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone
CID 110469134
(2-methylpyrimidin-5-yl)-piperazin-1-ylmethanone
CID 82507134
1,4-diazepan-1-yl-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanone
CID 119415537
[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-piperazin-1-ylmethanone
CID 124695718
(3-methylimidazol-4-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 103511608
3,4-dihydro-1H-isoquinolin-2-yl-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]methanone
CID 109259645
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-[(3S)-3-methylpiperidin-1-yl]pyrimidin-5-yl]methanone
CID 51872878
1-piperidin-1-yl-3-(5-piperidin-4-ylimidazol-1-yl)propan-1-one
CID 114707224
[3-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-[4-(pyridin-3-ylmethoxy)phenyl]methanone
CID 167791002
(3-bromopiperidin-1-yl)-(3-methylimidazol-4-yl)methanone
CID 103512083
[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone
CID 20959362

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[2-[3-(3-methylimidazol-4-yl)piperidin-1-yl]pyrimidin-5-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[2-[3-(3-methylimidazol-4-yl)piperidin-1-yl]pyrimidin-5-yl]methanone (CID 167860507) is 1,4-diazepan-1-yl-[2-[3-(3-methylimidazol-4-yl)piperidin-1-yl]pyrimidin-5-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[2-[3-(3-methylimidazol-4-yl)piperidin-1-yl]pyrimidin-5-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[2-[3-(3-methylimidazol-4-yl)piperidin-1-yl]pyrimidin-5-yl]methanone is Cn1cncc1C1CCCN(c2ncc(C(=O)N3CCCNCC3)cn2)C1.
What is the InChIKey of 1,4-diazepan-1-yl-[2-[3-(3-methylimidazol-4-yl)piperidin-1-yl]pyrimidin-5-yl]methanone?
The InChIKey is NVQFHICXVQEONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O/c1-24-14-21-12-17(24)15-4-2-7-26(13-15)19-22-10-16(11-23-19)18(27)25-8-3-5-20-6-9-25/h10-12,14-15,20H,2-9,13H2,1H3.
What are the key properties of 1,4-diazepan-1-yl-[2-[3-(3-methylimidazol-4-yl)piperidin-1-yl]pyrimidin-5-yl]methanone?
1,4-diazepan-1-yl-[2-[3-(3-methylimidazol-4-yl)piperidin-1-yl]pyrimidin-5-yl]methanone has a molecular weight of 369.47 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[2-[3-(3-methylimidazol-4-yl)piperidin-1-yl]pyrimidin-5-yl]methanone is sourced from PubChem (CID 167860507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).