(4-tert-butyl-1,4-diazepan-1-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

C17H25N5O — CID 75462459

IUPAC(4-tert-butyl-1,4-diazepan-1-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCc1nn2cccnc2c1C(=O)N1CCCN(C(C)(C)C)CC1
InChIInChI=1S/C17H25N5O/c1-13-14(15-18-7-5-10-22(15)19-13)16(23)20-8-6-9-21(12-11-20)17(2,3)4/h5,7,10H,6,8-9,11-12H2,1-4H3
InChIKeyZPVYYTQXOVRVLZ-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.98
Rot. Bonds1

About (4-tert-butyl-1,4-diazepan-1-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

(4-tert-butyl-1,4-diazepan-1-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (PubChem CID 75462459) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is (4-tert-butyl-1,4-diazepan-1-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.

Molecular Properties

Compound Name(4-tert-butyl-1,4-diazepan-1-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
PubChem CID75462459
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name(4-tert-butyl-1,4-diazepan-1-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCc1nn2cccnc2c1C(=O)N1CCCN(C(C)(C)C)CC1
InChIInChI=1S/C17H25N5O/c1-13-14(15-18-7-5-10-22(15)19-13)16(23)20-8-6-9-21(12-11-20)17(2,3)4/h5,7,10H,6,8-9,11-12H2,1-4H3
InChIKeyZPVYYTQXOVRVLZ-UHFFFAOYSA-N
XLogP1.98
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-1,4-diazepan-1-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The IUPAC name of (4-tert-butyl-1,4-diazepan-1-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (CID 75462459) is (4-tert-butyl-1,4-diazepan-1-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.
What is the SMILES notation for (4-tert-butyl-1,4-diazepan-1-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The canonical SMILES for (4-tert-butyl-1,4-diazepan-1-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is Cc1nn2cccnc2c1C(=O)N1CCCN(C(C)(C)C)CC1.
What is the InChIKey of (4-tert-butyl-1,4-diazepan-1-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The InChIKey is ZPVYYTQXOVRVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-13-14(15-18-7-5-10-22(15)19-13)16(23)20-8-6-9-21(12-11-20)17(2,3)4/h5,7,10H,6,8-9,11-12H2,1-4H3.
What are the key properties of (4-tert-butyl-1,4-diazepan-1-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
(4-tert-butyl-1,4-diazepan-1-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone has a molecular weight of 315.42 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-1,4-diazepan-1-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is sourced from PubChem (CID 75462459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).