[6-(dicyclopropylmethylamino)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone

C22H28N6O — CID 28697685

IUPAC[6-(dicyclopropylmethylamino)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc(NC(C2CC2)C2CC2)nc1)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C22H28N6O/c29-21(27-11-2-12-28(14-13-27)22-23-9-1-10-24-22)18-7-8-19(25-15-18)26-20(16-3-4-16)17-5-6-17/h1,7-10,15-17,20H,2-6,11-14H2,(H,25,26)
InChIKeyDPARPEWIXIKSAP-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.82
Rot. Bonds6

About [6-(dicyclopropylmethylamino)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone

[6-(dicyclopropylmethylamino)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 28697685) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is [6-(dicyclopropylmethylamino)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[6-(dicyclopropylmethylamino)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID28697685
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name[6-(dicyclopropylmethylamino)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc(NC(C2CC2)C2CC2)nc1)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C22H28N6O/c29-21(27-11-2-12-28(14-13-27)22-23-9-1-10-24-22)18-7-8-19(25-15-18)26-20(16-3-4-16)17-5-6-17/h1,7-10,15-17,20H,2-6,11-14H2,(H,25,26)
InChIKeyDPARPEWIXIKSAP-UHFFFAOYSA-N
XLogP2.82
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(cyclopentylamino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109152191
[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 56757644
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
[6-(3-methoxypropylamino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109153147
[6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4155185
1-[(3S)-1-[6-(dicyclopropylmethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 95215289
[6-(3-methylpiperidin-1-yl)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109160667
[6-(1,4-oxazepan-4-yl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 56741230
[6-(2-methoxyphenyl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 56749250
(4-pyrimidin-2-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295154
[6-[3-(dimethylamino)propylamino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109154259
[6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109152726

Frequently Asked Questions

What is the IUPAC name of [6-(dicyclopropylmethylamino)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [6-(dicyclopropylmethylamino)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone (CID 28697685) is [6-(dicyclopropylmethylamino)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [6-(dicyclopropylmethylamino)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [6-(dicyclopropylmethylamino)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone is O=C(c1ccc(NC(C2CC2)C2CC2)nc1)N1CCCN(c2ncccn2)CC1.
What is the InChIKey of [6-(dicyclopropylmethylamino)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is DPARPEWIXIKSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c29-21(27-11-2-12-28(14-13-27)22-23-9-1-10-24-22)18-7-8-19(25-15-18)26-20(16-3-4-16)17-5-6-17/h1,7-10,15-17,20H,2-6,11-14H2,(H,25,26).
What are the key properties of [6-(dicyclopropylmethylamino)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
[6-(dicyclopropylmethylamino)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 392.51 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dicyclopropylmethylamino)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 28697685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).