1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]prop-2-en-1-one

C33H35N8O2+ — CID 171453812

IUPAC1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]prop-2-en-1-one
SMILESC=C(C[n+]1ccc(N(C)C)cc1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C33H35N8O2/c1-23(20-39-18-15-25(16-19-39)38(2)3)33(42)40-17-7-8-26(21-40)41-32-29(31(34)35-22-36-32)30(37-41)24-11-13-28(14-12-24)43-27-9-5-4-6-10-27/h4-6,9-16,18-19,22,26H,1,7-8,17,20-21H2,2-3H3,(H2,34,35,36)/q+1/t26-/m1/s1
InChIKeyKTVFNPKWIHTCNW-AREMUKBSSA-N
MW575.70 g/mol
LogP4.64
Rot. Bonds8

About 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]prop-2-en-1-one (PubChem CID 171453812) has the molecular formula C33H35N8O2+ and a molecular weight of 575.70 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]prop-2-en-1-one
PubChem CID171453812
Molecular FormulaC33H35N8O2+
Molecular Weight575.70 g/mol
Exact Mass575.29
IUPAC Name1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]prop-2-en-1-one
SMILESC=C(C[n+]1ccc(N(C)C)cc1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C33H35N8O2/c1-23(20-39-18-15-25(16-19-39)38(2)3)33(42)40-17-7-8-26(21-40)41-32-29(31(34)35-22-36-32)30(37-41)24-11-13-28(14-12-24)43-27-9-5-4-6-10-27/h4-6,9-16,18-19,22,26H,1,7-8,17,20-21H2,2-3H3,(H2,34,35,36)/q+1/t26-/m1/s1
InChIKeyKTVFNPKWIHTCNW-AREMUKBSSA-N
XLogP4.64
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.70
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]prop-2-en-1-one (CID 171453812) is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]prop-2-en-1-one is C=C(C[n+]1ccc(N(C)C)cc1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]prop-2-en-1-one?
The InChIKey is KTVFNPKWIHTCNW-AREMUKBSSA-N. The full InChI is InChI=1S/C33H35N8O2/c1-23(20-39-18-15-25(16-19-39)38(2)3)33(42)40-17-7-8-26(21-40)41-32-29(31(34)35-22-36-32)30(37-41)24-11-13-28(14-12-24)43-27-9-5-4-6-10-27/h4-6,9-16,18-19,22,26H,1,7-8,17,20-21H2,2-3H3,(H2,34,35,36)/q+1/t26-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]prop-2-en-1-one has a molecular weight of 575.70 g/mol, XLogP of 4.64, 8 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-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]prop-2-en-1-one is sourced from PubChem (CID 171453812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).