4-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane

C19H30N6O2 — CID 56905782

IUPAC4-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane
SMILESCCCc1nc(N2CCCOC(CN3CCOCC3)C2)c2cnn(C)c2n1
InChIInChI=1S/C19H30N6O2/c1-3-5-17-21-18-16(12-20-23(18)2)19(22-17)25-6-4-9-27-15(14-25)13-24-7-10-26-11-8-24/h12,15H,3-11,13-14H2,1-2H3
InChIKeyNCKBWCZDTWVQGU-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.24
Rot. Bonds5

About 4-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane

4-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane (PubChem CID 56905782) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane
PubChem CID56905782
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC Name4-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane
SMILESCCCc1nc(N2CCCOC(CN3CCOCC3)C2)c2cnn(C)c2n1
InChIInChI=1S/C19H30N6O2/c1-3-5-17-21-18-16(12-20-23(18)2)19(22-17)25-6-4-9-27-15(14-25)13-24-7-10-26-11-8-24/h12,15H,3-11,13-14H2,1-2H3
InChIKeyNCKBWCZDTWVQGU-UHFFFAOYSA-N
XLogP1.24
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane (CID 56905782) is 4-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane is CCCc1nc(N2CCCOC(CN3CCOCC3)C2)c2cnn(C)c2n1.
What is the InChIKey of 4-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane?
The InChIKey is NCKBWCZDTWVQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-3-5-17-21-18-16(12-20-23(18)2)19(22-17)25-6-4-9-27-15(14-25)13-24-7-10-26-11-8-24/h12,15H,3-11,13-14H2,1-2H3.
What are the key properties of 4-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane?
4-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane has a molecular weight of 374.49 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 56905782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).