1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one

C31H31Cl2N7O3 — CID 123275929

IUPAC1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one
SMILES[C-]#[N+]C(=CC(C)(C)C)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccc(Cl)c(Cl)c4)c(OC)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C31H31Cl2N7O3/c1-31(2,3)15-23(35-4)30(41)39-12-6-7-19(16-39)40-29-26(28(34)36-17-37-29)27(38-40)18-8-11-24(25(13-18)42-5)43-20-9-10-21(32)22(33)14-20/h8-11,13-15,17,19H,6-7,12,16H2,1-3,5H3,(H2,34,36,37)
InChIKeyGVLQGZCJZBWRAG-UHFFFAOYSA-N
MW620.54 g/mol
LogP7.20
Rot. Bonds6

About 1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one

1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one (PubChem CID 123275929) has the molecular formula C31H31Cl2N7O3 and a molecular weight of 620.54 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one
PubChem CID123275929
Molecular FormulaC31H31Cl2N7O3
Molecular Weight620.54 g/mol
Exact Mass619.19
IUPAC Name1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one
SMILES[C-]#[N+]C(=CC(C)(C)C)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccc(Cl)c(Cl)c4)c(OC)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C31H31Cl2N7O3/c1-31(2,3)15-23(35-4)30(41)39-12-6-7-19(16-39)40-29-26(28(34)36-17-37-29)27(38-40)18-8-11-24(25(13-18)42-5)43-20-9-10-21(32)22(33)14-20/h8-11,13-15,17,19H,6-7,12,16H2,1-3,5H3,(H2,34,36,37)
InChIKeyGVLQGZCJZBWRAG-UHFFFAOYSA-N
XLogP7.20
TPSA112.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.54
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?
The IUPAC name of 1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one (CID 123275929) is 1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one.
What is the SMILES notation for 1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?
The canonical SMILES for 1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one is [C-]#[N+]C(=CC(C)(C)C)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccc(Cl)c(Cl)c4)c(OC)c3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?
The InChIKey is GVLQGZCJZBWRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N7O3/c1-31(2,3)15-23(35-4)30(41)39-12-6-7-19(16-39)40-29-26(28(34)36-17-37-29)27(38-40)18-8-11-24(25(13-18)42-5)43-20-9-10-21(32)22(33)14-20/h8-11,13-15,17,19H,6-7,12,16H2,1-3,5H3,(H2,34,36,37).
What are the key properties of 1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?
1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one has a molecular weight of 620.54 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-3-[4-(3,4-dichlorophenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one is sourced from PubChem (CID 123275929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).