5-amino-1-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C21H29N7O3 — CID 156813047

IUPAC5-amino-1-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cc(CN2CCN(CCO)CC2)ccc1Cn1nc(C)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C21H29N7O3/c1-14-18-19(20(30)24-21(22)23-18)28(25-14)13-16-4-3-15(11-17(16)31-2)12-27-7-5-26(6-8-27)9-10-29/h3-4,11,29H,5-10,12-13H2,1-2H3,(H3,22,23,24,30)
InChIKeyFUQNAZWYTAIFAZ-UHFFFAOYSA-N
MW427.51 g/mol
LogP0.18
Rot. Bonds7

About 5-amino-1-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-amino-1-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 156813047) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is 5-amino-1-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-amino-1-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID156813047
Molecular FormulaC21H29N7O3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC Name5-amino-1-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cc(CN2CCN(CCO)CC2)ccc1Cn1nc(C)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C21H29N7O3/c1-14-18-19(20(30)24-21(22)23-18)28(25-14)13-16-4-3-15(11-17(16)31-2)12-27-7-5-26(6-8-27)9-10-29/h3-4,11,29H,5-10,12-13H2,1-2H3,(H3,22,23,24,30)
InChIKeyFUQNAZWYTAIFAZ-UHFFFAOYSA-N
XLogP0.18
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-(2-Ethoxyphenyl)-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]-7-pyrimidinone
CID 135401477
Morpholinoacetildenafil
CID 135487662
5-(2-ethoxyphenyl)-1,3-dimethyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 135433645
4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]methyl]-N-hydroxybenzamide
CID 136645410
1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxypiperidine-4-carboxamide
CID 136645436
3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxypropanamide
CID 136985291
4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxy-3-methoxybenzamide
CID 137136982
5-(2-(cyclopropylmethoxy)phenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 136056128
3-isopropyl-1-methyl-5-(2-(2-morpholinoethoxy)benzyl)-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 136059722
1-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxypiperidine-4-carboxamide
CID 137289868
3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypropanamide
CID 137289892
3-(Tert-butyl)-5-(2-ethoxyphenyl)-1-methyl-4-hydropyrazolo[4,5-d]pyrimidin-7-o ne
CID 135401632

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-amino-1-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 156813047) is 5-amino-1-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-amino-1-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-amino-1-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is COc1cc(CN2CCN(CCO)CC2)ccc1Cn1nc(C)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 5-amino-1-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is FUQNAZWYTAIFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-14-18-19(20(30)24-21(22)23-18)28(25-14)13-16-4-3-15(11-17(16)31-2)12-27-7-5-26(6-8-27)9-10-29/h3-4,11,29H,5-10,12-13H2,1-2H3,(H3,22,23,24,30).
What are the key properties of 5-amino-1-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-amino-1-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 427.51 g/mol, XLogP of 0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 156813047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).