methyl (E)-3-[3-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enoate

C21H19N5O3 — CID 169093595

IUPACmethyl (E)-3-[3-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(Cn2ncc3c(-c4ccc(C)o4)nc(N)nc32)c1
InChIInChI=1S/C21H19N5O3/c1-13-6-8-17(29-13)19-16-11-23-26(20(16)25-21(22)24-19)12-15-5-3-4-14(10-15)7-9-18(27)28-2/h3-11H,12H2,1-2H3,(H2,22,24,25)/b9-7+
InChIKeyDWYHEZMRQJNUPD-VQHVLOKHSA-N
MW389.42 g/mol
LogP3.21
Rot. Bonds5

About methyl (E)-3-[3-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enoate

methyl (E)-3-[3-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enoate (PubChem CID 169093595) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is methyl (E)-3-[3-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enoate
PubChem CID169093595
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Namemethyl (E)-3-[3-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(Cn2ncc3c(-c4ccc(C)o4)nc(N)nc32)c1
InChIInChI=1S/C21H19N5O3/c1-13-6-8-17(29-13)19-16-11-23-26(20(16)25-21(22)24-19)12-15-5-3-4-14(10-15)7-9-18(27)28-2/h3-11H,12H2,1-2H3,(H2,22,24,25)/b9-7+
InChIKeyDWYHEZMRQJNUPD-VQHVLOKHSA-N
XLogP3.21
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoic acid
CID 175450163
4-[2-[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzoic acid
CID 175450216
[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]sulfamic acid
CID 25026124
4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 22015510
methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride
CID 66927514
methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
CID 68585193
N-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]thiophene-2-sulfonamide
CID 23546903
1-[[3-(3-(18F)fluoropropoxy)phenyl]methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 150629509
methyl 3-(3-propylphenyl)prop-2-enoate
CID 139892628
methyl (E)-3-[3-[2-oxo-2-(5-phenylfuran-2-yl)ethyl]phenyl]prop-2-enoate
CID 59654816
N-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
CID 69053741

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enoate (CID 169093595) is methyl (E)-3-[3-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(Cn2ncc3c(-c4ccc(C)o4)nc(N)nc32)c1.
What is the InChIKey of methyl (E)-3-[3-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enoate?
The InChIKey is DWYHEZMRQJNUPD-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-13-6-8-17(29-13)19-16-11-23-26(20(16)25-21(22)24-19)12-15-5-3-4-14(10-15)7-9-18(27)28-2/h3-11H,12H2,1-2H3,(H2,22,24,25)/b9-7+.
What are the key properties of methyl (E)-3-[3-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enoate has a molecular weight of 389.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 169093595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).