methyl-[[1-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid

C22H25N7O3 — CID 68752411

IUPACmethyl-[[1-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid
SMILESCN(CC1CCN(c2nc(Nc3ccc4c(cnn4C)c3)nc3ccoc23)CC1)C(=O)O
InChIInChI=1S/C22H25N7O3/c1-27(22(30)31)13-14-5-8-29(9-6-14)20-19-17(7-10-32-19)25-21(26-20)24-16-3-4-18-15(11-16)12-23-28(18)2/h3-4,7,10-12,14H,5-6,8-9,13H2,1-2H3,(H,30,31)(H,24,25,26)
InChIKeyOUXCCRRWWHCMOH-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.68
Rot. Bonds5

About methyl-[[1-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid

methyl-[[1-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid (PubChem CID 68752411) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is methyl-[[1-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[[1-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid
PubChem CID68752411
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Namemethyl-[[1-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid
SMILESCN(CC1CCN(c2nc(Nc3ccc4c(cnn4C)c3)nc3ccoc23)CC1)C(=O)O
InChIInChI=1S/C22H25N7O3/c1-27(22(30)31)13-14-5-8-29(9-6-14)20-19-17(7-10-32-19)25-21(26-20)24-16-3-4-18-15(11-16)12-23-28(18)2/h3-4,7,10-12,14H,5-6,8-9,13H2,1-2H3,(H,30,31)(H,24,25,26)
InChIKeyOUXCCRRWWHCMOH-UHFFFAOYSA-N
XLogP3.68
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl-[[1-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid?
The IUPAC name of methyl-[[1-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid (CID 68752411) is methyl-[[1-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid.
What is the SMILES notation for methyl-[[1-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid?
The canonical SMILES for methyl-[[1-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid is CN(CC1CCN(c2nc(Nc3ccc4c(cnn4C)c3)nc3ccoc23)CC1)C(=O)O.
What is the InChIKey of methyl-[[1-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid?
The InChIKey is OUXCCRRWWHCMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-27(22(30)31)13-14-5-8-29(9-6-14)20-19-17(7-10-32-19)25-21(26-20)24-16-3-4-18-15(11-16)12-23-28(18)2/h3-4,7,10-12,14H,5-6,8-9,13H2,1-2H3,(H,30,31)(H,24,25,26).
What are the key properties of methyl-[[1-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid?
methyl-[[1-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid has a molecular weight of 435.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[1-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid is sourced from PubChem (CID 68752411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).