1-[(3R)-3-[4-amino-3-(2-fluoro-4-quinolin-4-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C27H22FN7O2 — CID 121471970

IUPAC1-[(3R)-3-[4-amino-3-(2-fluoro-4-quinolin-4-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccnc5ccccc45)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C27H22FN7O2/c1-2-23(36)34-12-10-16(14-34)35-27-24(26(29)31-15-32-27)25(33-35)18-8-7-17(13-20(18)28)37-22-9-11-30-21-6-4-3-5-19(21)22/h2-9,11,13,15-16H,1,10,12,14H2,(H2,29,31,32)/t16-/m1/s1
InChIKeyILRQCUZBUKSCTQ-MRXNPFEDSA-N
MW495.52 g/mol
LogP4.51
Rot. Bonds5

About 1-[(3R)-3-[4-amino-3-(2-fluoro-4-quinolin-4-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-(2-fluoro-4-quinolin-4-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 121471970) has the molecular formula C27H22FN7O2 and a molecular weight of 495.52 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(2-fluoro-4-quinolin-4-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-(2-fluoro-4-quinolin-4-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID121471970
Molecular FormulaC27H22FN7O2
Molecular Weight495.52 g/mol
Exact Mass495.18
IUPAC Name1-[(3R)-3-[4-amino-3-(2-fluoro-4-quinolin-4-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccnc5ccccc45)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C27H22FN7O2/c1-2-23(36)34-12-10-16(14-34)35-27-24(26(29)31-15-32-27)25(33-35)18-8-7-17(13-20(18)28)37-22-9-11-30-21-6-4-3-5-19(21)22/h2-9,11,13,15-16H,1,10,12,14H2,(H2,29,31,32)/t16-/m1/s1
InChIKeyILRQCUZBUKSCTQ-MRXNPFEDSA-N
XLogP4.51
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-(2-fluoro-4-quinolin-4-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-3-(2-fluoro-4-quinolin-4-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 121471970) is 1-[(3R)-3-[4-amino-3-(2-fluoro-4-quinolin-4-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-(2-fluoro-4-quinolin-4-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-(2-fluoro-4-quinolin-4-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccnc5ccccc45)cc3F)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-(2-fluoro-4-quinolin-4-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ILRQCUZBUKSCTQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H22FN7O2/c1-2-23(36)34-12-10-16(14-34)35-27-24(26(29)31-15-32-27)25(33-35)18-8-7-17(13-20(18)28)37-22-9-11-30-21-6-4-3-5-19(21)22/h2-9,11,13,15-16H,1,10,12,14H2,(H2,29,31,32)/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-(2-fluoro-4-quinolin-4-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-(2-fluoro-4-quinolin-4-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 495.52 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-(2-fluoro-4-quinolin-4-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121471970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).