methyl N-[1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate

C20H24N6O4 — CID 146328707

IUPACmethyl N-[1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1nc2cnn(Cc3ccc(CNC4CCC4)cc3OC)c2c(=O)[nH]1
InChIInChI=1S/C20H24N6O4/c1-29-16-8-12(9-21-14-4-3-5-14)6-7-13(16)11-26-17-15(10-22-26)23-19(24-18(17)27)25-20(28)30-2/h6-8,10,14,21H,3-5,9,11H2,1-2H3,(H2,23,24,25,27,28)
InChIKeyCUCTYUUBURNFNX-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.00
Rot. Bonds7

About methyl N-[1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate

methyl N-[1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate (PubChem CID 146328707) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is methyl N-[1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
PubChem CID146328707
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Namemethyl N-[1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1nc2cnn(Cc3ccc(CNC4CCC4)cc3OC)c2c(=O)[nH]1
InChIInChI=1S/C20H24N6O4/c1-29-16-8-12(9-21-14-4-3-5-14)6-7-13(16)11-26-17-15(10-22-26)23-19(24-18(17)27)25-20(28)30-2/h6-8,10,14,21H,3-5,9,11H2,1-2H3,(H2,23,24,25,27,28)
InChIKeyCUCTYUUBURNFNX-UHFFFAOYSA-N
XLogP2.00
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 156813056
[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid
CID 166681440
methyl 4-methoxy-3-[[5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]benzoate
CID 165370630
1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-N-(2-ethoxyethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328648
4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid
CID 117220016
methyl 2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]acetate
CID 154606635
N-[(4-bromo-3-methoxyphenyl)methyl]cyclobutanamine
CID 117219999
hexan-1-ol;1-[[2-methoxy-4-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156813267
1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606667
5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 151107940
N-[(4-chloro-3-methoxyphenyl)methyl]cyclooctanamine
CID 21435425
1-[[2-methoxy-4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328691

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
The IUPAC name of methyl N-[1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate (CID 146328707) is methyl N-[1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate.
What is the SMILES notation for methyl N-[1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
The canonical SMILES for methyl N-[1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate is COC(=O)Nc1nc2cnn(Cc3ccc(CNC4CCC4)cc3OC)c2c(=O)[nH]1.
What is the InChIKey of methyl N-[1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
The InChIKey is CUCTYUUBURNFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-29-16-8-12(9-21-14-4-3-5-14)6-7-13(16)11-26-17-15(10-22-26)23-19(24-18(17)27)25-20(28)30-2/h6-8,10,14,21H,3-5,9,11H2,1-2H3,(H2,23,24,25,27,28).
What are the key properties of methyl N-[1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
methyl N-[1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate has a molecular weight of 412.45 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 146328707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).