1-[(3R)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C27H30N8O3 — CID 139482624

IUPAC1-[(3R)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](C)(O)CO2
InChIInChI=1S/C27H30N8O3/c1-4-11-34-25(36)20-16-28-26(29-18-5-7-19(8-6-18)33-14-12-32(3)13-15-33)31-24(20)35(34)22-10-9-21-23(30-22)27(2,37)17-38-21/h4-10,16,37H,1,11-15,17H2,2-3H3,(H,28,29,31)/t27-/m0/s1
InChIKeyPURQKJCVFGGRBZ-MHZLTWQESA-N
MW514.59 g/mol
LogP2.26
Rot. Bonds6

About 1-[(3R)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[(3R)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139482624) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is 1-[(3R)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[(3R)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID139482624
Molecular FormulaC27H30N8O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC Name1-[(3R)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](C)(O)CO2
InChIInChI=1S/C27H30N8O3/c1-4-11-34-25(36)20-16-28-26(29-18-5-7-19(8-6-18)33-14-12-32(3)13-15-33)31-24(20)35(34)22-10-9-21-23(30-22)27(2,37)17-38-21/h4-10,16,37H,1,11-15,17H2,2-3H3,(H,28,29,31)/t27-/m0/s1
InChIKeyPURQKJCVFGGRBZ-MHZLTWQESA-N
XLogP2.26
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[(3R)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 139482624) is 1-[(3R)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[(3R)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[(3R)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](C)(O)CO2.
What is the InChIKey of 1-[(3R)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is PURQKJCVFGGRBZ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H30N8O3/c1-4-11-34-25(36)20-16-28-26(29-18-5-7-19(8-6-18)33-14-12-32(3)13-15-33)31-24(20)35(34)22-10-9-21-23(30-22)27(2,37)17-38-21/h4-10,16,37H,1,11-15,17H2,2-3H3,(H,28,29,31)/t27-/m0/s1.
What are the key properties of 1-[(3R)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-[(3R)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 514.59 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-5-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139482624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).