methyl 2-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C19H27N7O2 — CID 56902141

IUPACmethyl 2-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCOC(=O)N1CCCn2nc(CN3CCC(Nc4ncccn4)CC3)cc2C1
InChIInChI=1S/C19H27N7O2/c1-28-19(27)25-8-3-9-26-17(14-25)12-16(23-26)13-24-10-4-15(5-11-24)22-18-20-6-2-7-21-18/h2,6-7,12,15H,3-5,8-11,13-14H2,1H3,(H,20,21,22)
InChIKeyUJTXIQBYBFYJBO-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.72
Rot. Bonds4

About methyl 2-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

methyl 2-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 56902141) has the molecular formula C19H27N7O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is methyl 2-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID56902141
Molecular FormulaC19H27N7O2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC Namemethyl 2-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCOC(=O)N1CCCn2nc(CN3CCC(Nc4ncccn4)CC3)cc2C1
InChIInChI=1S/C19H27N7O2/c1-28-19(27)25-8-3-9-26-17(14-25)12-16(23-26)13-24-10-4-15(5-11-24)22-18-20-6-2-7-21-18/h2,6-7,12,15H,3-5,8-11,13-14H2,1H3,(H,20,21,22)
InChIKeyUJTXIQBYBFYJBO-UHFFFAOYSA-N
XLogP1.72
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 70744823
[(2S)-azetidin-2-yl]-[2-[(4-ethoxypiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 56900935
N,N-dimethyl-2-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 70729401
cyclobutyl-[2-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 70767265
ethyl 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 56911567
N-(1-ethylpiperidin-4-yl)pyrimidin-2-amine
CID 60667166
2-[[(4-cyclopentylpyrimidin-2-yl)amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 70764268
1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one
CID 176934296
tert-butyl 2-[(dimethylsulfamoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622287
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
2-[[(1-ethylpiperidin-4-yl)amino]methyl]-N,N-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 70782089
2-[[(4-methoxypyrimidin-2-yl)amino]methyl]-N,N-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 70765027

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of methyl 2-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 56902141) is methyl 2-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for methyl 2-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is COC(=O)N1CCCn2nc(CN3CCC(Nc4ncccn4)CC3)cc2C1.
What is the InChIKey of methyl 2-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is UJTXIQBYBFYJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2/c1-28-19(27)25-8-3-9-26-17(14-25)12-16(23-26)13-24-10-4-15(5-11-24)22-18-20-6-2-7-21-18/h2,6-7,12,15H,3-5,8-11,13-14H2,1H3,(H,20,21,22).
What are the key properties of methyl 2-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
methyl 2-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 56902141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).