1-(3-methyl-4-pyridinyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane

C20H28N6 — CID 70724320

IUPAC1-(3-methyl-4-pyridinyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane
SMILESCc1cnccc1N1CCCN(Cc2cnc(N3CCCC3)nc2)CC1
InChIInChI=1S/C20H28N6/c1-17-13-21-6-5-19(17)25-10-4-7-24(11-12-25)16-18-14-22-20(23-15-18)26-8-2-3-9-26/h5-6,13-15H,2-4,7-12,16H2,1H3
InChIKeyHBBVGHTXMOIZBZ-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.49
Rot. Bonds4

About 1-(3-methyl-4-pyridinyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane

1-(3-methyl-4-pyridinyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane (PubChem CID 70724320) has the molecular formula C20H28N6 and a molecular weight of 352.49 g/mol. Its IUPAC name is 1-(3-methyl-4-pyridinyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(3-methyl-4-pyridinyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane
PubChem CID70724320
Molecular FormulaC20H28N6
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC Name1-(3-methyl-4-pyridinyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane
SMILESCc1cnccc1N1CCCN(Cc2cnc(N3CCCC3)nc2)CC1
InChIInChI=1S/C20H28N6/c1-17-13-21-6-5-19(17)25-10-4-7-24(11-12-25)16-18-14-22-20(23-15-18)26-8-2-3-9-26/h5-6,13-15H,2-4,7-12,16H2,1H3
InChIKeyHBBVGHTXMOIZBZ-UHFFFAOYSA-N
XLogP2.49
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-methoxypyrimidin-2-yl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane
CID 70726809
1-(3-methyl-4-pyridinyl)-4-(2-phenylmethoxyethyl)-1,4-diazepane
CID 134699200
1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
CID 72881421
1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane
CID 131941591
[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 131937745
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone
CID 70756431
4-(2-methylphenyl)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-ol
CID 46954560
4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 77080425
1-benzyl-4-pyridin-3-yl-1,4-diazepane
CID 22053417
4-[2-methoxy-5-[[4-(3-methyl-4-pyridinyl)piperazin-1-yl]methyl]phenyl]-1H-pyridin-2-one
CID 170504050
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70717959
2-methyl-7-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[1,3]oxazolo[5,4-d]pyrimidine
CID 46998134

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-pyridinyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-(3-methyl-4-pyridinyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane (CID 70724320) is 1-(3-methyl-4-pyridinyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(3-methyl-4-pyridinyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(3-methyl-4-pyridinyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane is Cc1cnccc1N1CCCN(Cc2cnc(N3CCCC3)nc2)CC1.
What is the InChIKey of 1-(3-methyl-4-pyridinyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane?
The InChIKey is HBBVGHTXMOIZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6/c1-17-13-21-6-5-19(17)25-10-4-7-24(11-12-25)16-18-14-22-20(23-15-18)26-8-2-3-9-26/h5-6,13-15H,2-4,7-12,16H2,1H3.
What are the key properties of 1-(3-methyl-4-pyridinyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane?
1-(3-methyl-4-pyridinyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane has a molecular weight of 352.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-pyridinyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 70724320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).