1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

C39H39N11O3 — CID 58223289

IUPAC1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(-c5nn([C@@H]6CCCN(C(=O)C=C)C6)c6ncnc(N)c56)cc4)cc3)c3c(N)nccc32)C1
InChIInChI=1S/C39H39N11O3/c1-3-31(51)47-19-5-7-26(21-47)49-30-17-18-42-37(40)33(30)35(45-49)24-9-13-28(14-10-24)53-29-15-11-25(12-16-29)36-34-38(41)43-23-44-39(34)50(46-36)27-8-6-20-48(22-27)32(52)4-2/h3-4,9-18,23,26-27H,1-2,5-8,19-22H2,(H2,40,42)(H2,41,43,44)/t26-,27-/m1/s1
InChIKeyJUWMNXNKUSRWMC-KAYWLYCHSA-N
MW709.82 g/mol
LogP5.56
Rot. Bonds8

About 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 58223289) has the molecular formula C39H39N11O3 and a molecular weight of 709.82 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID58223289
Molecular FormulaC39H39N11O3
Molecular Weight709.82 g/mol
Exact Mass709.32
IUPAC Name1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(-c5nn([C@@H]6CCCN(C(=O)C=C)C6)c6ncnc(N)c56)cc4)cc3)c3c(N)nccc32)C1
InChIInChI=1S/C39H39N11O3/c1-3-31(51)47-19-5-7-26(21-47)49-30-17-18-42-37(40)33(30)35(45-49)24-9-13-28(14-10-24)53-29-15-11-25(12-16-29)36-34-38(41)43-23-44-39(34)50(46-36)27-8-6-20-48(22-27)32(52)4-2/h3-4,9-18,23,26-27H,1-2,5-8,19-22H2,(H2,40,42)(H2,41,43,44)/t26-,27-/m1/s1
InChIKeyJUWMNXNKUSRWMC-KAYWLYCHSA-N
XLogP5.56
TPSA176.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.82
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 58223289) is 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(-c5nn([C@@H]6CCCN(C(=O)C=C)C6)c6ncnc(N)c56)cc4)cc3)c3c(N)nccc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is JUWMNXNKUSRWMC-KAYWLYCHSA-N. The full InChI is InChI=1S/C39H39N11O3/c1-3-31(51)47-19-5-7-26(21-47)49-30-17-18-42-37(40)33(30)35(45-49)24-9-13-28(14-10-24)53-29-15-11-25(12-16-29)36-34-38(41)43-23-44-39(34)50(46-36)27-8-6-20-48(22-27)32(52)4-2/h3-4,9-18,23,26-27H,1-2,5-8,19-22H2,(H2,40,42)(H2,41,43,44)/t26-,27-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 709.82 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-[4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 58223289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).