methyl 2-[4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate

C21H23N5O2 — CID 133380287

IUPACmethyl 2-[4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(NCC3CC34CCCc3ccccc34)ncnc21
InChIInChI=1S/C21H23N5O2/c1-28-18(27)12-26-20-16(11-25-26)19(23-13-24-20)22-10-15-9-21(15)8-4-6-14-5-2-3-7-17(14)21/h2-3,5,7,11,13,15H,4,6,8-10,12H2,1H3,(H,22,23,24)
InChIKeyDHAAZTGIJUOTMQ-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.71
Rot. Bonds5

About methyl 2-[4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate

methyl 2-[4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate (PubChem CID 133380287) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is methyl 2-[4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
PubChem CID133380287
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Namemethyl 2-[4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(NCC3CC34CCCc3ccccc34)ncnc21
InChIInChI=1S/C21H23N5O2/c1-28-18(27)12-26-20-16(11-25-26)19(23-13-24-20)22-10-15-9-21(15)8-4-6-14-5-2-3-7-17(14)21/h2-3,5,7,11,13,15H,4,6,8-10,12H2,1H3,(H,22,23,24)
InChIKeyDHAAZTGIJUOTMQ-UHFFFAOYSA-N
XLogP2.71
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133387036
6-chloro-3-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)pyridazine-4-carboxamide
CID 133380262
methyl 2-[4-[(2,2-dimethyl-1-phenylpropyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133349842
6-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)pyridazine-3-carboxamide
CID 133380252
methyl 2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 86964265
methyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 86964224
N-(pyrimidin-5-ylmethyl)-1-[(1'S,4R)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methanamine
CID 99695886
1-(1-methyl-2-oxo-3-pyridinyl)-3-[[(1'R,4R)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methyl]urea
CID 97225811
methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 86777702
2-methyl-N-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethyl)propan-1-amine
CID 62713354
2-methoxy-N-(spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,2'-cyclopropane]-1'-ylmethyl)ethanamine
CID 62712841
methyl 2-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 133435250

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate (CID 133380287) is methyl 2-[4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate is COC(=O)Cn1ncc2c(NCC3CC34CCCc3ccccc34)ncnc21.
What is the InChIKey of methyl 2-[4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The InChIKey is DHAAZTGIJUOTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-28-18(27)12-26-20-16(11-25-26)19(23-13-24-20)22-10-15-9-21(15)8-4-6-14-5-2-3-7-17(14)21/h2-3,5,7,11,13,15H,4,6,8-10,12H2,1H3,(H,22,23,24).
What are the key properties of methyl 2-[4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
methyl 2-[4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate has a molecular weight of 377.45 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 133380287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).