6-[[4-[4-(4-fluorobutyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one

C25H30FN5O2 — CID 158807476

IUPAC6-[[4-[4-(4-fluorobutyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2cc(Nc3nc(N4CCC(CCCCF)CC4)c4occc4n3)ccc21
InChIInChI=1S/C25H30FN5O2/c1-25(2)18-7-6-17(15-20(18)28-23(25)32)27-24-29-19-10-14-33-21(19)22(30-24)31-12-8-16(9-13-31)5-3-4-11-26/h6-7,10,14-16H,3-5,8-9,11-13H2,1-2H3,(H,28,32)(H,27,29,30)
InChIKeyIUGKELTWVQOOBQ-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.55
Rot. Bonds7

About 6-[[4-[4-(4-fluorobutyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one

6-[[4-[4-(4-fluorobutyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one (PubChem CID 158807476) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 6-[[4-[4-(4-fluorobutyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name6-[[4-[4-(4-fluorobutyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one
PubChem CID158807476
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name6-[[4-[4-(4-fluorobutyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2cc(Nc3nc(N4CCC(CCCCF)CC4)c4occc4n3)ccc21
InChIInChI=1S/C25H30FN5O2/c1-25(2)18-7-6-17(15-20(18)28-23(25)32)27-24-29-19-10-14-33-21(19)22(30-24)31-12-8-16(9-13-31)5-3-4-11-26/h6-7,10,14-16H,3-5,8-9,11-13H2,1-2H3,(H,28,32)(H,27,29,30)
InChIKeyIUGKELTWVQOOBQ-UHFFFAOYSA-N
XLogP5.55
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-(4-fluorobutyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 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) is 6-[[4-[4-(4-fluorobutyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 6-[[4-[4-(4-fluorobutyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 6-[[4-[4-(4-fluorobutyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2cc(Nc3nc(N4CCC(CCCCF)CC4)c4occc4n3)ccc21.
What is the InChIKey of 6-[[4-[4-(4-fluorobutyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is IUGKELTWVQOOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-25(2)18-7-6-17(15-20(18)28-23(25)32)27-24-29-19-10-14-33-21(19)22(30-24)31-12-8-16(9-13-31)5-3-4-11-26/h6-7,10,14-16H,3-5,8-9,11-13H2,1-2H3,(H,28,32)(H,27,29,30).
What are the key properties of 6-[[4-[4-(4-fluorobutyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one?
6-[[4-[4-(4-fluorobutyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 451.55 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-(4-fluorobutyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 158807476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).