(Z)-1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]pent-2-en-1-one

C25H25N7O2 — CID 155883570

IUPAC(Z)-1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]pent-2-en-1-one
SMILESCC/C=C\C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)nc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H25N7O2/c1-2-3-9-21(33)31-13-12-18(15-31)32-25-22(24(26)28-16-29-25)23(30-32)17-10-11-20(27-14-17)34-19-7-5-4-6-8-19/h3-11,14,16,18H,2,12-13,15H2,1H3,(H2,26,28,29)/b9-3-/t18-/m1/s1
InChIKeyCXYYRRKAJDPKJN-BBEVPIKTSA-N
MW455.52 g/mol
LogP4.00
Rot. Bonds6

About (Z)-1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]pent-2-en-1-one

(Z)-1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]pent-2-en-1-one (PubChem CID 155883570) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is (Z)-1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]pent-2-en-1-one
PubChem CID155883570
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name(Z)-1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]pent-2-en-1-one
SMILESCC/C=C\C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)nc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H25N7O2/c1-2-3-9-21(33)31-13-12-18(15-31)32-25-22(24(26)28-16-29-25)23(30-32)17-10-11-20(27-14-17)34-19-7-5-4-6-8-19/h3-11,14,16,18H,2,12-13,15H2,1H3,(H2,26,28,29)/b9-3-/t18-/m1/s1
InChIKeyCXYYRRKAJDPKJN-BBEVPIKTSA-N
XLogP4.00
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.00
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 (Z)-1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]pent-2-en-1-one?
The IUPAC name of (Z)-1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]pent-2-en-1-one (CID 155883570) is (Z)-1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]pent-2-en-1-one.
What is the SMILES notation for (Z)-1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]pent-2-en-1-one?
The canonical SMILES for (Z)-1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]pent-2-en-1-one is CC/C=C\C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)nc3)c3c(N)ncnc32)C1.
What is the InChIKey of (Z)-1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]pent-2-en-1-one?
The InChIKey is CXYYRRKAJDPKJN-BBEVPIKTSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-2-3-9-21(33)31-13-12-18(15-31)32-25-22(24(26)28-16-29-25)23(30-32)17-10-11-20(27-14-17)34-19-7-5-4-6-8-19/h3-11,14,16,18H,2,12-13,15H2,1H3,(H2,26,28,29)/b9-3-/t18-/m1/s1.
What are the key properties of (Z)-1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]pent-2-en-1-one?
(Z)-1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]pent-2-en-1-one has a molecular weight of 455.52 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]pent-2-en-1-one is sourced from PubChem (CID 155883570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).