[1-[2-[4-[acetyl(methyl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid

C22H26N6O4 — CID 68753385

IUPAC[1-[2-[4-[acetyl(methyl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid
SMILESCC(=O)N(C)c1ccc(Nc2nc(N3CCC(CNC(=O)O)CC3)c3occc3n2)cc1
InChIInChI=1S/C22H26N6O4/c1-14(29)27(2)17-5-3-16(4-6-17)24-21-25-18-9-12-32-19(18)20(26-21)28-10-7-15(8-11-28)13-23-22(30)31/h3-6,9,12,15,23H,7-8,10-11,13H2,1-2H3,(H,30,31)(H,24,25,26)
InChIKeyFRWIFQINFMUJQZ-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.43
Rot. Bonds6

About [1-[2-[4-[acetyl(methyl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid

[1-[2-[4-[acetyl(methyl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid (PubChem CID 68753385) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is [1-[2-[4-[acetyl(methyl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[2-[4-[acetyl(methyl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid
PubChem CID68753385
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name[1-[2-[4-[acetyl(methyl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid
SMILESCC(=O)N(C)c1ccc(Nc2nc(N3CCC(CNC(=O)O)CC3)c3occc3n2)cc1
InChIInChI=1S/C22H26N6O4/c1-14(29)27(2)17-5-3-16(4-6-17)24-21-25-18-9-12-32-19(18)20(26-21)28-10-7-15(8-11-28)13-23-22(30)31/h3-6,9,12,15,23H,7-8,10-11,13H2,1-2H3,(H,30,31)(H,24,25,26)
InChIKeyFRWIFQINFMUJQZ-UHFFFAOYSA-N
XLogP3.43
TPSA123.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[2-[4-[acetyl(methyl)amino]anilino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid
CID 68994446
[1-[2-[(2-oxo-1H-quinolin-7-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid
CID 68753237
1-[4-[4-[[4-[4-[(dimethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 56959209
2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate
CID 68754004
methyl-[[1-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid
CID 68752411
7-[[4-[4-(aminomethyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-4-methyl-1H-quinolin-2-one
CID 67129984
N-[4-[[5-fluoro-4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-methylacetamide
CID 123592396
6-[[4-[4-(4-fluorobutyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one
CID 158807476
tert-butyl N-[1-[2-(4-sulfamoylanilino)furo[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 149433786
[1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)piperidin-4-yl]-methylcarbamic acid
CID 87561204
6-[[4-[4-[(2-fluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one
CID 141343217
[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methylcarbamic acid
CID 22052415

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-[acetyl(methyl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-[2-[4-[acetyl(methyl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid (CID 68753385) is [1-[2-[4-[acetyl(methyl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[2-[4-[acetyl(methyl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[2-[4-[acetyl(methyl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid is CC(=O)N(C)c1ccc(Nc2nc(N3CCC(CNC(=O)O)CC3)c3occc3n2)cc1.
What is the InChIKey of [1-[2-[4-[acetyl(methyl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid?
The InChIKey is FRWIFQINFMUJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-14(29)27(2)17-5-3-16(4-6-17)24-21-25-18-9-12-32-19(18)20(26-21)28-10-7-15(8-11-28)13-23-22(30)31/h3-6,9,12,15,23H,7-8,10-11,13H2,1-2H3,(H,30,31)(H,24,25,26).
What are the key properties of [1-[2-[4-[acetyl(methyl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid?
[1-[2-[4-[acetyl(methyl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid has a molecular weight of 438.49 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-[acetyl(methyl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 68753385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).